1########################################################## ########################################################## ########################################################## ### CCP PROGRAM SUITE: SCALEPACK2 VERSION 3.4: 14/10/97## ########################################################## User: trs Run date: 27/ 6/00 Run time: 8:43:53 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up. ********* PROGRAM TO PREPARE SCALEPACK OUTPUT TO GO INTO TRUNCATE ********* (you will need to run SORTMTZ or CAD afterwards) Data line--- SYMM 1 FORMATTED OLD file opened on unit 24 Logical name: SYMOP, Full name: /usr/local/ccp4/lib/data/symop.lib Data line--- END Anomalous data expected in input file; output file has H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) FORMATTED OLD file opened on unit 21 Logical name: HKLIN, Full name: p1lys.sca (Q)QOPEN allocated # 1 User: trs Logical Name: HKLOUT Status: UNKNOWN Filename: junk.mtz Cell from scalepack file 26.65 30.80 33.63 89.30 72.60 67.80 Reciprocal space symmetry Space group: P1 ( 1) Point group: 1 Laue group: -1 Asymmetric unit: [-1] hkl:l>=0 hk0:h>=0 0k0:k>=0 Original indices for reflection hkl with symmetry number ISYM Bijvoet positive ISYM ISYM 1 +h,+k,+l Bijvoet negative ISYM ISYM 2 -h,-k,-l First reflection of SCALEPACK: 0 0 2 5354.3 256.3 0.0 0.0 DATA IN (h k l I+ sigI+ I- sigI-). NREF = 1000 0 25 -4 24.0 4.0 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 1000 0 25 -4 24.0 4.0 24.0 4.0 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 2000 1 -1 10 14415.7 343.1 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 2000 1 -1 10 14415.7 343.1 14415.7 343.1 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 3000 1 24 3 123.1 6.2 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 3000 1 24 3 123.1 6.2 123.1 6.2 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 4000 2 -1 0 141.5 11.3 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 4000 2 -1 0 141.5 11.3 141.5 11.3 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 5000 2 23 11 124.9 7.5 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 5000 2 23 11 124.9 7.5 124.9 7.5 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 6000 3 -2 19 51.2 1.6 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 6000 3 -2 19 51.2 1.6 51.2 1.6 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 7000 3 22 9 9.9 3.0 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 7000 3 22 9 9.9 3.0 9.9 3.0 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 8000 4 -2 -4 19334.3 418.2 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 8000 4 -2 -4 19334.3 418.2 19334.3 418.2 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 9000 4 21 3 14.2 2.8 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 9000 4 21 3 14.2 2.8 14.2 2.8 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 10000 5 -3 17 3580.5 125.8 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 10000 5 -3 17 3580.5 125.8 3580.5 125.8 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 11000 5 20 -6 565.4 15.3 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 11000 5 20 -6 565.4 15.3 565.4 15.3 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 12000 6 -3 -4 3401.8 85.7 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 12000 6 -3 -4 3401.8 85.7 3401.8 85.7 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 13000 6 19 2 453.6 10.9 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 13000 6 19 2 453.6 10.9 453.6 10.9 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 14000 7 -3 0 1175.5 26.2 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 14000 7 -3 0 1175.5 26.2 1175.5 26.2 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 15000 7 19 -7 441.8 13.2 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 15000 7 19 -7 441.8 13.2 441.8 13.2 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 16000 8 -2 -9 219.2 10.7 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 16000 8 -2 -9 219.2 10.7 219.2 10.7 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 17000 8 19 20 19.5 1.7 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 17000 8 19 20 19.5 1.7 19.5 1.7 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 18000 9 -1 11 863.2 33.1 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 18000 9 -1 11 863.2 33.1 863.2 33.1 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 19000 9 21 11 146.8 6.3 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 19000 9 21 11 146.8 6.3 146.8 6.3 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 20000 10 2 -13 1247.7 32.2 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 20000 10 2 -13 1247.7 32.2 1247.7 32.2 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 21000 10 25 0 157.0 8.1 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 21000 10 25 0 157.0 8.1 157.0 8.1 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 22000 11 5 17 1622.3 37.7 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 22000 11 5 17 1622.3 37.7 1622.3 37.7 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 23000 12 -12 17 44.9 4.3 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 23000 12 -12 17 44.9 4.3 44.9 4.3 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 24000 12 10 23 343.4 14.4 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 24000 12 10 23 343.4 14.4 343.4 14.4 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 25000 13 -4 -1 399.5 11.4 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 25000 13 -4 -1 399.5 11.4 399.5 11.4 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 26000 13 18 -16 142.1 9.3 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 26000 13 18 -16 142.1 9.3 142.1 9.3 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 27000 14 4 29 478.7 34.5 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 27000 14 4 29 478.7 34.5 478.7 34.5 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 28000 15 -8 18 50.5 4.4 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 28000 15 -8 18 50.5 4.4 50.5 4.4 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 29000 15 16 2 1277.4 34.0 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 29000 15 16 2 1277.4 34.0 1277.4 34.0 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 30000 16 8 -15 127.5 7.4 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 30000 16 8 -15 127.5 7.4 127.5 7.4 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 31000 17 2 -12 26.7 3.1 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 31000 17 2 -12 26.7 3.1 26.7 3.1 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 32000 18 -2 2 125.8 8.6 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 32000 18 -2 2 125.8 8.6 125.8 8.6 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 33000 19 -2 -2 8.6 3.7 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 33000 19 -2 -2 8.6 3.7 8.6 3.7 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 34000 20 3 5 14.7 4.2 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 34000 20 3 5 14.7 4.2 14.7 4.2 MNF MNF DATA IN (h k l I+ sigI+ I- sigI-). NREF = 35000 21 14 17 9.0 3.0 0.0 0.0 DATA OUT (IMEAN SIGIMEAN etc.). NREF = 35000 21 14 17 9.0 3.0 9.0 3.0 MNF MNF END OF INPUT FILE NUMBER OF REFL. READ : 35836 - PROCESSED : 35836 HIGHEST I or SIGI before scaling: 2 8 1 53816.8 HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX 1 * Title: * Number of Columns = 9 * Number of Reflections = 35836 * Missing value set to NaN in output mtz file * Column Labels : H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) * Column Types : H H H J Q J Q J Q * Cell Dimensions : 26.65 30.80 33.63 89.30 72.60 67.80 * Resolution Range : 0.00183 0.82641 ( 23.393 - 1.100 A ) * There is no sort order recorded in the MTZ header * Space group = P1 (number 1) SCALEPACK2MTZ: Normal termination Times: User: 0.1s System: 2.6s Elapsed: 0:03 1########################################################## ########################################################## ########################################################## ### CCP PROGRAM SUITE: TRUNCATE VERSION 3.4: 27/04/98## ########################################################## User: trs Run date: 27/ 6/00 Run time: 8:43:56 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up. TRUNCATE INTENSITIES TO AMPLITUDES ================================== Data line--- title P1 Lysozyme truncate Data line--- truncate yes Data line--- nresidue 129 Data line--- labout F=FP SIGF=SIGFP (Q)QOPEN allocated # 1 User: trs Logical Name: HKLIN Status: READONLY Filename: junk.mtz HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1 * Title: . * Number of Columns = 9 * Number of Reflections = 35836 * Missing value set to NaN in input mtz file * Column Labels : H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) * Column Types : H H H J Q J Q J Q * Cell Dimensions : 26.65 30.80 33.63 89.30 72.60 67.80 * Resolution Range : 0.00183 0.82641 ( 23.376 - 1.100 A ) * There is no sort order recorded in the MTZ header * Space group = P1 (number 1) Reciprocal space symmetry Space group: P1 ( 1) Point group: 1 Laue group: -1 Asymmetric unit: [-1] hkl:l>=0 hk0:h>=0 0k0:k>=0 Original indices for reflection hkl with symmetry number ISYM Bijvoet positive ISYM ISYM 1 +h,+k,+l Bijvoet negative ISYM ISYM 2 -h,-k,-l Cell Dimensions: 26.65 30.80 33.63 89.30 72.60 67.80 * Input Program Labels : H K L IMEAN SIGIMEAN IW(+) SIGIW(+) I(+) SIGI(+) IW(-) SIGIW(-) I(-) SIGI(-) * Input File Labels : H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) * Lookup Table : the number indicates the input column no. * Array element n corresponds to the nth program label 1 2 3 4 5 0 0 6 7 0 0 8 9 0 0 (Q)QOPEN allocated # 2 User: trs Logical Name: HKLOUT Status: UNKNOWN Filename: junk_trn.mtz * Output Program Labels : H K L F SIGF DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) ISYM * Output File Labels : H K L FP SIGFP DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) ISYM * Output File Column Types : H H H F Q D Q F Q F Q J Q J Q J Q Y Width of bin : 0.0137 Number of bins : 60 Limits on H,K,L.. -24 to 24 -27 to 27 0 to 30 Resolution limits in As = 23.38 1.10 as 4sinsq/lsq = 0.00183 0.82641 Resolution limits used for scaling in As = 4.00 1.10 as 4sinsq/lsq = 0.06250 0.82641 FORMATTED OLD file opened on unit 45 Logical name: ATOMSF, Full name: /usr/local/ccp4/lib/data/atomsf.lib **** Volume solvent content etc *** Asymmetric Unit Contents Scattering Factor Constants Atom number in A.U. Atomic number (F = AA*EXP(-A*RHO) + BB*EXP(-B*RHO) + .. + CC) C 645 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216 N 155 7 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529 O 194 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 H 1032 1 0.493 10.511 0.323 26.126 0.140 3.142 0.041 57.800 0.003 Volume per atom = 10.0 A**3 total number of atoms in unit cell = 2026 unit cell volume = 24229.2 F000 = 7539.0 fraction of unit cell occupied by atoms = 0.836 <===== starting resolution = 23.38 finishing resolution = 1.10 resolution increment for plotting = 0.01 ******* Wilson Plots ******* Nref is the number of observed reflections in a hemisphere of reciprocal space. N_unq is an estimate of the number of possible reflections in an assymmetric unit of reciprocal space ( Nref should be approximately equal to Nsymp*N_unq) is the expected value of f**2 is the average value of 4(sin theta/lambda)**2 and the corresponding resolution limit. is the average value of Fobs**2 If the reflections which were not measured were all weak, then is better estimated using all possible reflections N_unq (Option WILSON ALL). THIS SHOULD NOT NORMALLY BE USED ln(<(Fo**2)1>)/ uses the average derived from Nref, ln(<(Fo**2)2>)/ uses the average derived from N_unq. $TABLE: Wilson Plot: $GRAPHS:Wilson Plot:A:5,8,10: $$ Range N_obs(P1) N_possible(P1) <4SS/LL> Resolution ln(/ ln(/ $$ i nref N_unq ln/ ln/ $$ 1 93 92 41529. 0.0094 10.33 5507 -2.02045 5566 -2.00964 2 156 158 37894. 0.0226 6.65 3487 -2.38590 3442 -2.39864 3 205 206 34527. 0.0366 5.23 4158 -2.11683 4137 -2.12169 4 227 229 31752. 0.0503 4.46 6614 -1.56876 6556 -1.57753 5 256 258 29158. 0.0638 3.96 8149 -1.27483 8086 -1.28261 6 294 297 27020. 0.0774 3.59 6819 -1.37689 6750 -1.38704 7 309 312 25006. 0.0913 3.31 5722 -1.47474 5667 -1.48440 8 335 338 23238. 0.1049 3.09 3727 -1.83023 3694 -1.83915 9 349 354 21696. 0.1185 2.90 3308 -1.88092 3261 -1.89514 10 381 387 20285. 0.1322 2.75 2948 -1.92886 2902 -1.94448 11 394 399 19033. 0.1461 2.62 2448 -2.05102 2417 -2.06363 12 412 419 17900. 0.1597 2.50 2150 -2.11941 2114 -2.13625 13 438 449 16825. 0.1739 2.40 1793 -2.23902 1749 -2.26383 14 428 439 15909. 0.1874 2.31 2024 -2.06170 1974 -2.08707 15 462 474 15059. 0.2012 2.23 1961 -2.03851 1911 -2.06415 16 476 489 14283. 0.2149 2.16 1732 -2.11004 1686 -2.13699 17 485 498 13559. 0.2286 2.09 1658 -2.10134 1615 -2.12779 18 506 520 12905. 0.2427 2.03 1344 -2.26162 1308 -2.28891 19 513 532 12306. 0.2562 1.98 1164 -2.35857 1122 -2.39494 20 502 518 11740. 0.2699 1.92 997 -2.46645 966 -2.49782 21 557 573 11235. 0.2834 1.88 871 -2.55749 846 -2.58581 22 551 572 10759. 0.2972 1.83 727 -2.69521 700 -2.73261 23 548 564 10312. 0.3112 1.79 695 -2.69656 676 -2.72534 24 600 626 9901. 0.3247 1.75 611 -2.78567 585 -2.82809 25 563 588 9525. 0.3386 1.72 558 -2.83755 534 -2.88100 26 617 641 9164. 0.3525 1.68 555 -2.80324 535 -2.84140 27 596 621 8834. 0.3661 1.65 497 -2.87727 477 -2.91836 28 627 650 8526. 0.3800 1.62 459 -2.92092 443 -2.95694 29 623 659 8231. 0.3936 1.59 460 -2.88424 435 -2.94042 30 637 666 7963. 0.4075 1.57 423 -2.93617 404 -2.98069 31 632 659 7709. 0.4210 1.54 363 -3.05666 348 -3.09850 32 664 706 7468. 0.4346 1.52 354 -3.04974 333 -3.11107 33 644 681 7242. 0.4482 1.49 325 -3.10275 308 -3.15862 34 687 715 7031. 0.4622 1.47 312 -3.11581 300 -3.15576 35 715 760 6829. 0.4762 1.45 276 -3.20727 260 -3.26831 36 677 717 6643. 0.4898 1.43 270 -3.20161 255 -3.25901 37 642 679 6465. 0.5033 1.41 245 -3.27310 232 -3.32914 38 765 823 6295. 0.5172 1.39 235 -3.28744 219 -3.36052 39 705 749 6134. 0.5308 1.37 224 -3.30951 211 -3.37005 40 725 763 5986. 0.5446 1.36 233 -3.24504 222 -3.29612 41 699 760 5842. 0.5586 1.34 208 -3.33634 191 -3.42001 42 777 832 5706. 0.5721 1.32 198 -3.35981 185 -3.42820 43 749 799 5578. 0.5858 1.31 194 -3.35698 182 -3.42160 44 725 786 5455. 0.5999 1.29 191 -3.35316 176 -3.43395 45 764 827 5338. 0.6134 1.28 184 -3.36890 170 -3.44813 46 775 835 5227. 0.6270 1.26 183 -3.35250 170 -3.42707 47 775 826 5121. 0.6408 1.25 170 -3.40291 160 -3.46664 48 785 864 5019. 0.6548 1.24 174 -3.36210 158 -3.45799 49 791 850 4924. 0.6684 1.22 171 -3.36040 159 -3.43234 50 790 852 4831. 0.6821 1.21 160 -3.40657 149 -3.48212 51 784 860 4743. 0.6959 1.20 165 -3.36013 150 -3.45265 52 825 906 4659. 0.7094 1.19 157 -3.38723 143 -3.48088 53 830 904 4579. 0.7231 1.18 163 -3.33710 149 -3.42250 54 808 878 4501. 0.7376 1.16 155 -3.36978 142 -3.45286 55 808 906 4428. 0.7508 1.15 133 -3.50547 119 -3.61995 56 829 922 4357. 0.7646 1.14 132 -3.49522 119 -3.60155 57 833 915 4289. 0.7782 1.13 131 -3.48840 119 -3.58230 58 847 943 4224. 0.7921 1.12 122 -3.54508 110 -3.65245 59 797 910 4162. 0.8058 1.11 118 -3.56186 103 -3.69445 60 849 967 4101. 0.8195 1.10 116 -3.56139 102 -3.69153 $$ A total of 35836 reflections were included in the Wilson plot 1 1 | | * | | * -14+ | * | | * -16+ | | | -18+ | * | * | * | -20+ * | * * * | * * ** | -22+ l | * o | * g | ( | * * F -24+ P | * s | q | * / -26+ < | f | * * f | > -28+ * * ) | * | * * | * * | -30+ | * * * | * * 1 | 0 -32+ * * * | * * | * * * 1 | * * * * -34+ * * * * * * * * | * * | * | * * | * * * -36+ | +---+------------+-------------+------------+-------------+------------+------------+-------------+------------+--------- 0 10 20 30 40 50 60 70 80 4*sinsq/lamdbasq *10**2 WILSON PLOT (observed reflections only) WILSON PLOT for Ranges 5 - 60 Resolution range: 3.9603 1.1046 LSQ Line Gradient = -5.290776 Uncertainty in Gradient = 0.2607E+00 X Intercept = -0.1683E+01 Uncertainty in Intercept = 0.6443E-01 For a wilson plot B = - gradient SCALE = exp( - intercept). Least squares straight line gives: B = 5.291 SCALE = 5.38324 where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2) Range Min. S Max. S Dmax(A) /w Nref Nposs 1 0.00183 0.01557 8.01 5506.5 276.8 93 92 2 0.01557 0.02932 5.84 3486.5 132.8 156 158 3 0.02932 0.04306 4.82 4157.5 141.4 205 206 4 0.04306 0.05680 4.20 6614.1 204.2 227 229 5 0.05680 0.07055 3.77 8149.0 237.5 256 258 6 0.07055 0.08429 3.44 6818.7 188.4 294 297 7 0.08429 0.09803 3.19 5722.3 161.1 309 312 8 0.09803 0.11177 2.99 3726.9 88.1 335 338 9 0.11177 0.12552 2.82 3307.5 77.4 349 354 10 0.12552 0.13926 2.68 2947.7 67.9 381 387 11 0.13926 0.15300 2.56 2447.7 56.6 394 399 12 0.15300 0.16675 2.45 2149.8 51.2 412 419 13 0.16675 0.18049 2.35 1792.9 51.3 438 449 14 0.18049 0.19423 2.27 2024.2 65.5 428 439 15 0.19423 0.20798 2.19 1961.0 74.4 462 474 16 0.20798 0.22172 2.12 1731.6 65.9 476 489 17 0.22172 0.23546 2.06 1658.2 51.6 485 498 18 0.23546 0.24920 2.00 1344.5 33.5 506 520 19 0.24920 0.26295 1.95 1163.6 30.2 513 532 20 0.26295 0.27669 1.90 996.6 26.6 502 518 21 0.27669 0.29043 1.86 870.7 29.4 557 573 22 0.29043 0.30418 1.81 726.5 19.8 551 572 23 0.30418 0.31792 1.77 695.4 17.4 548 564 24 0.31792 0.33166 1.74 610.8 15.2 600 626 25 0.33166 0.34541 1.70 557.9 13.8 563 588 26 0.34541 0.35915 1.67 555.4 13.8 617 641 27 0.35915 0.37289 1.64 497.3 12.5 596 621 28 0.37289 0.38663 1.61 459.4 11.8 627 650 29 0.38663 0.40038 1.58 460.1 11.9 623 659 30 0.40038 0.41412 1.55 422.6 11.9 637 666 31 0.41412 0.42786 1.53 362.7 10.7 632 659 32 0.42786 0.44161 1.50 353.8 10.6 664 706 33 0.44161 0.45535 1.48 325.3 10.0 644 681 34 0.45535 0.46909 1.46 311.8 9.8 687 715 35 0.46909 0.48284 1.44 276.4 9.0 715 760 36 0.48283 0.49658 1.42 270.4 9.0 677 717 37 0.49658 0.51032 1.40 245.0 9.1 642 679 38 0.51032 0.52406 1.38 235.1 9.8 765 823 39 0.52406 0.53781 1.36 224.1 9.9 705 749 40 0.53781 0.55155 1.35 233.3 10.4 725 763 41 0.55155 0.56529 1.33 207.8 9.4 699 760 42 0.56529 0.57904 1.31 198.2 9.0 777 832 43 0.57904 0.59278 1.30 194.3 9.1 749 799 44 0.59278 0.60652 1.28 190.8 9.3 725 786 45 0.60652 0.62027 1.27 183.8 9.0 764 827 46 0.62027 0.63401 1.26 182.9 9.0 775 835 47 0.63401 0.64775 1.24 170.4 8.4 775 826 48 0.64775 0.66149 1.23 174.0 8.6 785 864 49 0.66149 0.67524 1.22 171.0 8.5 791 850 50 0.67524 0.68898 1.20 160.2 8.1 790 852 51 0.68898 0.70272 1.19 164.7 8.2 784 860 52 0.70272 0.71647 1.18 157.5 8.0 825 906 53 0.71647 0.73021 1.17 162.7 8.2 830 904 54 0.73021 0.74395 1.16 154.8 8.0 808 878 55 0.74395 0.75769 1.15 133.0 7.9 808 906 56 0.75770 0.77144 1.14 132.2 7.9 829 922 57 0.77144 0.78518 1.13 131.0 7.9 833 915 58 0.78518 0.79892 1.12 121.9 7.7 847 943 59 0.79892 0.81267 1.11 118.1 7.7 797 910 60 0.81267 0.82641 1.10 116.5 7.7 849 967 Analysis of mean intensity by parity for reflection classes For each class, is given for even and odd parity with respect to the condition, eg group 1: h even & odd; group 7 h+k+l even & odd; group 8 h+k=2n & h+l=2n & k+l=2n or not Range Min_S Dmax Nref 1 2 3 4 5 6 7 8 h k l h+k h+l k+l h+k+l h+k,h+l,k+l 1 0.00183 8.01 93 19.8 18.8 19.5 19.0 19.1 19.5 19.2 19.4 19.1 19.5 19.8 18.8 19.9 18.7 19.5 19.2 2 0.01557 5.84 156 22.4 23.3 22.3 23.5 22.2 23.5 21.9 23.8 23.2 22.5 22.9 22.8 23.2 22.5 22.3 23.0 3 0.02932 4.82 205 25.2 25.8 26.4 24.6 25.7 25.2 26.1 24.8 26.1 24.8 24.9 26.1 26.1 24.9 26.1 25.3 4 0.04306 4.20 227 29.6 30.0 29.3 30.3 28.8 30.7 28.7 30.9 29.7 30.0 29.9 29.7 29.3 30.3 28.8 30.2 5 0.05680 3.77 256 32.5 29.1 31.4 30.5 30.8 31.0 32.0 29.9 31.1 30.7 29.9 31.8 31.7 30.1 31.2 30.8 6 0.07055 3.44 294 31.7 30.9 31.2 31.3 32.5 30.0 32.2 30.4 31.8 30.8 30.9 31.6 31.0 31.4 32.3 30.9 7 0.08429 3.19 309 30.7 32.2 31.0 31.9 31.4 31.5 30.6 32.4 31.5 31.4 31.0 31.9 32.2 30.7 30.2 31.9 8 0.09803 2.99 335 38.4 38.0 38.2 38.2 38.4 38.0 37.6 38.9 37.7 38.7 38.0 38.4 38.5 37.9 37.0 38.7 9 0.11177 2.82 349 37.5 38.7 37.9 38.4 37.9 38.4 38.6 37.8 37.4 39.0 38.7 37.7 37.9 38.5 38.2 38.1 10 0.12552 2.68 381 39.7 37.5 38.3 38.8 38.4 38.7 37.6 39.5 39.0 38.2 38.2 39.0 38.4 38.8 37.7 38.9 11 0.13926 2.56 394 38.2 38.8 38.3 38.7 38.8 38.2 38.7 38.3 38.8 38.3 38.8 38.2 38.7 38.3 39.2 38.3 12 0.15300 2.45 412 36.9 37.2 37.2 36.9 37.2 37.0 37.6 36.5 36.5 37.6 36.9 37.2 36.3 37.8 36.9 37.1 13 0.16675 2.35 438 32.0 31.5 31.9 31.6 31.6 31.9 31.4 32.1 31.8 31.7 32.5 31.0 31.8 31.7 32.2 31.6 14 0.18049 2.27 428 29.1 28.4 29.0 28.5 28.3 29.2 28.7 28.8 28.9 28.6 28.7 28.8 28.7 28.8 28.8 28.7 15 0.19423 2.19 462 24.7 24.4 24.2 24.8 24.8 24.2 24.8 24.2 23.7 25.3 24.9 24.1 24.7 24.3 24.4 24.6 16 0.20798 2.12 476 24.4 24.8 25.1 24.0 24.2 25.0 24.4 24.7 24.6 24.6 24.3 24.8 25.0 24.2 24.2 24.7 17 0.22172 2.06 485 33.5 34.3 33.5 34.2 34.3 33.5 33.6 34.1 34.3 33.5 33.7 34.0 33.7 34.1 33.9 33.9 18 0.23546 2.00 506 41.7 41.9 42.0 41.6 41.5 42.1 41.9 41.8 41.2 42.4 41.7 41.9 42.1 41.6 41.2 42.0 19 0.24920 1.95 513 38.1 38.7 38.3 38.5 38.1 38.7 38.2 38.6 38.6 38.2 38.7 38.2 38.5 38.3 38.7 38.3 20 0.26295 1.90 502 35.9 35.3 35.4 35.7 35.5 35.7 36.0 35.1 35.4 35.7 35.0 36.1 36.0 35.1 35.3 35.6 21 0.27669 1.86 557 28.5 28.2 28.6 28.2 29.0 27.9 28.9 28.0 28.6 28.2 28.0 28.8 28.4 28.4 28.6 28.3 22 0.29043 1.81 551 33.7 34.7 34.0 34.3 33.4 35.0 34.1 34.3 33.5 34.9 33.9 34.4 34.0 34.4 33.1 34.5 23 0.30418 1.77 548 36.7 36.1 36.3 36.5 36.4 36.4 35.7 37.1 36.4 36.4 36.1 36.7 36.4 36.4 35.3 36.7 24 0.31792 1.74 600 35.3 36.4 35.8 36.0 35.3 36.5 35.9 35.8 35.4 36.3 35.9 35.9 36.2 35.6 35.5 36.0 25 0.33166 1.70 563 36.7 35.1 35.5 36.1 34.8 36.7 35.9 35.7 35.8 35.9 36.0 35.7 35.2 36.4 36.0 35.8 26 0.34541 1.67 617 35.5 35.5 35.2 35.8 35.8 35.2 36.3 34.6 35.5 35.5 35.8 35.0 35.3 35.6 36.7 35.1 27 0.35915 1.64 596 35.0 35.1 35.2 34.9 34.7 35.5 35.6 34.6 34.6 35.5 34.5 35.5 34.4 35.7 34.5 35.2 28 0.37289 1.61 627 34.2 34.1 34.2 34.1 33.9 34.4 34.3 34.1 34.4 33.9 34.1 34.2 34.2 34.1 34.4 34.1 29 0.38663 1.58 623 34.6 33.3 33.2 34.7 34.3 33.7 33.2 34.7 34.5 33.3 33.8 34.2 33.7 34.2 33.7 34.1 30 0.40038 1.55 637 31.3 31.8 31.7 31.3 31.6 31.5 31.6 31.4 31.8 31.3 31.9 31.2 31.7 31.4 32.2 31.3 31 0.41412 1.53 632 28.9 30.1 29.5 29.6 29.7 29.4 29.1 30.0 29.8 29.2 29.2 29.8 29.3 29.7 29.0 29.7 32 0.42786 1.50 664 29.3 28.8 29.1 28.9 29.4 28.7 29.4 28.7 29.4 28.7 29.7 28.4 29.2 28.9 30.6 28.6 33 0.44161 1.48 644 27.4 28.1 27.5 28.1 27.4 28.2 28.7 26.9 28.3 27.3 27.4 28.3 27.2 28.3 28.7 27.5 34 0.45535 1.46 687 27.5 27.8 27.0 28.3 27.2 28.1 27.0 28.3 27.7 27.6 27.7 27.6 27.6 27.7 27.1 27.8 35 0.46909 1.44 715 26.6 26.0 26.1 26.6 26.4 26.3 26.4 26.2 26.9 25.8 26.4 26.3 26.6 26.1 27.1 26.1 36 0.48283 1.42 677 26.1 26.1 26.2 26.0 26.3 26.0 26.1 26.1 26.3 25.9 26.5 25.7 26.0 26.2 26.6 25.9 37 0.49658 1.40 642 23.6 23.8 23.8 23.6 23.5 23.9 23.4 24.0 24.0 23.4 23.5 24.0 23.9 23.5 23.5 23.8 38 0.51032 1.38 765 21.2 21.5 21.1 21.6 21.5 21.2 21.7 21.0 21.6 21.1 21.6 21.1 20.9 21.7 22.2 21.1 39 0.52406 1.36 705 19.9 19.6 20.1 19.3 19.7 19.7 20.0 19.4 19.5 19.9 19.4 20.0 19.5 19.9 19.6 19.8 40 0.53781 1.35 725 19.8 19.8 20.1 19.5 20.2 19.5 19.4 20.2 19.6 20.0 20.1 19.5 19.9 19.8 19.6 19.9 41 0.55155 1.33 699 19.1 19.1 18.7 19.5 19.2 19.0 19.5 18.7 18.9 19.3 18.9 19.3 19.2 19.0 19.1 19.1 42 0.56529 1.31 777 19.2 18.4 18.9 18.8 19.2 18.5 18.9 18.7 18.8 18.9 18.5 19.1 18.5 19.1 18.6 18.9 43 0.57904 1.30 749 19.1 17.9 18.3 18.7 18.2 18.7 18.4 18.5 18.8 18.2 18.4 18.5 18.5 18.5 18.7 18.4 44 0.59278 1.28 725 18.0 17.5 17.9 17.6 17.9 17.6 17.4 18.1 17.7 17.8 17.5 17.9 18.2 17.3 17.1 17.9 45 0.60652 1.27 764 17.5 17.6 17.5 17.6 17.2 17.9 17.5 17.6 17.4 17.7 17.7 17.4 17.5 17.6 17.6 17.5 46 0.62027 1.26 775 18.0 17.5 17.9 17.6 18.2 17.3 17.9 17.5 17.3 18.1 17.9 17.5 17.8 17.6 17.7 17.7 47 0.63401 1.24 775 17.2 17.8 17.6 17.3 17.3 17.7 17.5 17.5 17.2 17.8 17.2 17.8 17.6 17.4 16.9 17.7 48 0.64775 1.23 785 16.9 17.1 17.0 17.1 17.0 17.1 17.4 16.7 17.0 17.1 17.1 17.0 16.8 17.3 17.4 16.9 49 0.66149 1.22 791 17.0 17.0 16.9 17.1 17.1 17.0 17.1 16.9 17.1 16.9 17.2 16.9 17.1 16.9 17.4 16.9 50 0.67524 1.20 790 17.0 16.5 16.9 16.6 16.5 17.0 16.6 16.8 17.3 16.2 16.6 16.9 16.6 17.0 17.0 16.6 51 0.68898 1.19 784 17.2 17.3 17.2 17.3 17.1 17.3 17.5 17.0 17.3 17.2 17.1 17.4 17.5 17.0 17.4 17.2 52 0.70272 1.18 825 16.7 17.1 16.9 16.9 17.0 16.8 17.3 16.5 16.8 17.0 17.5 16.2 17.1 16.7 17.8 16.6 53 0.71647 1.17 830 16.5 16.7 16.4 16.8 16.8 16.4 16.8 16.4 16.7 16.5 16.4 16.8 17.0 16.2 16.7 16.6 54 0.73021 1.16 808 16.4 16.2 16.8 15.8 15.9 16.7 16.4 16.3 16.4 16.3 16.2 16.5 16.5 16.2 16.3 16.3 55 0.74395 1.15 808 14.3 14.1 14.1 14.3 14.1 14.3 14.1 14.3 14.2 14.2 14.3 14.1 14.3 14.0 14.2 14.2 56 0.75770 1.14 829 14.1 14.1 14.1 14.1 14.1 14.1 14.0 14.2 14.1 14.1 14.2 14.0 14.3 13.9 14.1 14.1 57 0.77144 1.13 833 13.9 14.2 14.1 13.9 14.5 13.5 14.2 13.9 14.3 13.8 14.2 13.9 14.0 14.0 14.5 13.9 58 0.78518 1.12 847 13.1 13.8 13.4 13.6 13.7 13.3 13.2 13.8 13.7 13.3 13.5 13.5 13.5 13.5 13.4 13.5 59 0.79892 1.11 797 12.8 12.8 12.7 12.9 12.8 12.8 12.7 12.9 12.8 12.8 12.3 13.3 12.5 13.1 12.3 13.0 60 0.81267 1.10 849 12.7 12.6 12.9 12.4 12.7 12.6 12.9 12.4 12.8 12.5 12.6 12.7 12.8 12.5 13.0 12.5 Totals: 35836 24.3 24.2 24.3 24.3 24.3 24.3 24.3 24.2 24.3 24.2 24.2 24.3 24.3 24.3 24.3 24.3 Amplitudes will be scaled by 2.320 from sqrt(I) HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX 1 * Title: P1 Lysozyme truncate * Number of Columns = 18 * Number of Reflections = 35836 * Missing value set to NaN in input mtz file * Missing value set to NaN in output mtz file * Column Labels : H K L FP SIGFP DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) ISYM * Column Types : H H H F Q D Q F Q F Q J Q J Q J Q Y * Cell Dimensions : 26.65 30.80 33.63 89.30 72.60 67.80 * Resolution Range : 0.00183 0.82641 ( 23.393 - 1.100 A ) * There is no sort order recorded in the MTZ header * Space group = P1 (number 1) Number of reflections input = 35836 Number of terms output = 35836 Number of terms rejected = 0 ( having EITHER Iobs .LT. -3.7*SDobs OR Iobs .LT. (SDobs)**2/MeanI - 4.0*SDobs ) Distributions of Observed Intensity Magnitudes ---------------------------------------------- Tables below give percentage of terms for which I.le.Z where Z is defined as I/ for the range of 4*((Sintheta/Lamda)**2) Also the 2nd, 3rd & 4th moments of I, /**k for k = 2,3,4 (labelled Moment2, Moment3, Moment4)) Z values in tables : 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 ACENTRIC WILSON Distribution : 1N(Z) : ---------------------------- THEORETICAL Distribution 9.5 18.1 25.9 33.0 39.3 45.1 50.3 55.1 59.3 63.2 2.00 6.00 24.00 Observed distribution in ranges of 4*((Sintheta/Lamda)**2) Range Nref N(Z) Moment2 Moment3 Moment4 ----- ---- ---- ------- ------- ------- 1 93 10.8 23.7 30.1 36.6 40.9 44.1 50.5 52.7 55.9 61.3 2.14 7.04 29.90 2 156 11.5 22.4 32.1 41.0 47.4 51.9 57.7 59.0 62.2 63.5 2.12 6.23 21.99 3 205 9.8 21.0 29.8 38.5 42.4 47.3 53.2 58.5 62.0 64.9 2.37 10.98 82.37 4 227 7.0 13.7 20.3 28.6 33.5 39.2 45.8 50.7 55.9 59.9 1.83 5.40 24.90 5 256 9.4 18.0 23.8 30.9 38.7 45.3 49.6 54.3 58.2 61.3 1.94 5.57 21.24 6 294 8.8 18.0 25.5 30.6 39.8 45.9 51.0 56.5 61.2 66.3 2.11 7.18 33.50 7 309 8.1 14.2 20.7 29.1 36.6 43.7 46.6 51.1 57.0 61.2 1.87 5.17 18.63 8 335 9.3 19.7 27.5 34.0 40.3 46.3 52.5 56.7 60.0 63.9 2.18 8.21 45.06 9 349 9.5 16.9 25.8 32.4 38.1 45.0 51.0 54.2 57.3 61.9 2.01 6.40 29.05 10 381 10.8 18.6 27.3 34.9 42.5 46.7 50.9 55.4 59.8 64.3 2.01 5.68 19.52 11 394 8.6 16.2 22.3 29.4 37.6 45.2 51.0 58.4 62.9 65.2 2.00 6.05 23.48 12 412 10.9 18.4 25.2 32.3 40.3 45.4 51.0 56.8 60.4 63.8 2.13 7.40 36.12 13 438 11.2 19.9 27.9 34.2 40.4 47.9 53.4 57.5 61.2 66.2 2.08 6.62 27.49 14 428 7.9 17.1 28.0 35.3 42.5 46.0 49.8 53.7 58.6 64.0 2.07 6.44 25.97 15 462 9.3 19.5 26.4 34.0 39.6 45.2 49.4 52.8 60.0 63.4 2.05 6.38 25.60 16 476 8.2 18.7 26.5 34.2 40.5 46.0 50.2 54.8 58.8 63.7 1.96 5.50 19.44 17 485 6.8 18.4 26.2 33.0 40.4 45.4 51.1 55.1 59.0 63.3 1.96 5.38 17.97 18 506 9.3 18.0 26.9 33.4 40.3 45.7 52.4 56.7 60.3 63.8 2.05 6.17 23.27 19 513 7.6 16.4 23.8 29.2 37.0 42.7 49.1 54.0 58.5 63.2 1.91 5.38 19.57 20 502 9.8 20.3 28.5 35.1 41.8 47.8 54.2 57.0 61.0 63.3 2.11 6.64 27.22 21 557 9.9 18.9 28.0 33.8 40.0 45.4 51.0 54.4 58.5 61.9 2.27 11.39 112.84 22 551 7.4 17.2 26.1 32.5 40.1 45.7 50.6 57.5 62.4 64.4 2.10 7.40 38.09 23 548 8.6 17.7 27.4 35.0 41.8 46.7 51.5 55.7 58.9 64.4 2.18 7.68 36.63 24 600 11.0 19.0 27.2 34.3 41.0 47.0 52.0 57.2 60.8 64.7 2.17 7.55 35.47 25 563 9.8 18.7 26.6 34.3 40.0 45.5 50.8 55.8 59.1 63.1 1.97 5.59 19.89 26 617 9.9 18.8 27.9 34.4 40.5 46.7 51.2 55.4 58.0 62.7 2.14 8.02 50.08 27 596 7.2 18.3 26.7 34.7 40.3 44.8 49.2 55.4 59.1 62.8 1.88 4.80 14.69 28 627 9.7 19.3 26.3 33.7 41.8 47.4 52.0 55.8 60.8 64.0 2.02 5.95 22.44 29 623 9.6 17.7 24.9 33.4 39.6 44.8 50.7 53.8 59.6 63.2 2.01 6.17 25.70 30 637 7.5 17.6 25.4 32.3 38.3 43.3 48.2 53.7 57.6 62.3 1.89 5.09 17.25 31 632 8.5 19.1 27.5 31.8 39.6 44.9 51.4 55.4 59.3 63.8 2.01 6.46 30.08 32 664 8.4 17.3 25.3 34.8 41.6 47.4 52.7 58.3 62.5 65.7 2.12 6.82 27.87 33 644 9.6 22.7 30.7 37.1 41.8 48.0 54.2 57.9 61.5 65.7 2.21 7.42 32.17 34 687 8.0 17.2 24.2 31.3 37.3 44.1 49.3 54.1 58.5 62.9 2.06 7.08 36.32 35 715 9.0 19.6 28.8 35.5 42.4 46.4 51.7 56.1 58.9 62.0 2.01 5.90 22.54 36 677 8.3 17.0 24.2 30.6 36.5 43.1 49.3 54.5 59.1 64.8 2.00 6.05 23.77 37 642 7.9 15.9 23.8 32.1 38.9 45.3 50.5 54.4 57.9 61.8 1.94 5.58 20.98 38 765 8.0 16.3 23.3 32.2 39.3 44.4 50.6 54.9 59.2 62.4 1.93 5.46 20.02 39 705 9.8 18.3 27.8 36.3 42.0 47.7 52.3 57.6 63.4 67.0 2.23 8.31 43.89 40 725 9.5 17.8 25.5 32.6 39.6 45.0 50.5 55.0 59.3 62.9 1.97 5.53 18.92 41 699 10.3 19.3 26.9 35.2 40.6 45.8 51.8 55.9 59.7 62.7 2.01 6.12 26.13 42 777 9.7 18.0 26.4 34.1 40.3 46.5 52.4 56.4 59.8 64.2 1.99 5.69 20.66 43 749 9.3 18.7 25.5 33.5 39.4 44.2 49.7 54.5 58.7 62.5 1.91 5.16 17.30 44 725 8.4 17.1 26.1 33.9 41.9 48.7 53.5 57.0 60.6 64.3 2.12 7.04 31.07 45 764 9.3 17.8 27.9 34.8 42.8 47.9 52.0 55.8 58.9 63.5 2.02 6.04 23.93 46 775 8.3 17.4 24.8 32.3 36.0 44.0 48.5 53.7 58.5 61.9 1.93 5.37 18.78 47 775 8.0 17.9 27.2 33.7 38.5 45.0 50.1 55.4 58.7 62.7 1.99 6.15 26.49 48 785 10.1 19.9 26.2 35.0 40.1 46.4 53.1 59.2 63.1 66.9 2.18 7.14 29.41 49 791 9.2 19.3 28.1 35.9 42.2 48.0 52.5 56.1 60.2 64.7 2.09 6.30 23.10 50 790 9.5 19.2 27.1 34.3 41.6 48.1 54.1 58.5 62.4 66.1 2.23 8.25 42.45 51 784 8.5 15.9 24.4 32.4 37.6 44.0 48.7 54.2 58.9 63.1 1.94 5.50 19.82 52 825 8.5 17.8 26.1 32.4 39.4 44.7 50.2 55.6 59.0 62.9 2.01 6.42 29.13 53 830 10.4 18.6 27.0 34.2 41.2 46.3 51.6 56.7 60.6 64.1 2.16 7.62 38.07 54 808 8.3 17.5 24.6 32.2 38.2 44.3 50.4 56.3 61.9 65.2 2.08 6.90 31.33 55 808 9.0 17.7 26.2 35.4 41.6 46.2 50.6 56.4 60.4 63.7 1.99 5.71 20.91 56 829 7.5 16.6 27.0 34.7 41.4 47.6 53.6 58.0 61.0 66.1 2.19 7.72 36.36 57 833 7.9 17.3 25.6 33.1 39.4 44.1 50.2 54.7 59.1 64.3 2.04 6.39 26.39 58 847 8.1 18.9 25.1 31.8 38.0 44.3 49.7 55.6 59.9 64.9 1.99 5.74 20.49 59 797 9.5 19.8 26.6 34.0 40.8 46.9 52.1 56.8 60.5 63.6 2.09 6.62 27.59 60 849 9.5 19.0 28.6 34.9 40.2 45.9 50.8 55.7 61.4 64.5 2.15 7.47 37.01 Totals of Distributions : 35836 9.0 18.2 26.3 33.6 40.0 45.8 51.1 55.8 59.9 63.8 2.05 6.52 28.89 (averages) CENTRIC WILSON Distribution : 1Bar N(Z) --------------------------- THEORETICAL Distribution 24.8 34.5 41.6 47.3 52.1 56.1 59.7 62.9 65.7 68.3 3.00 15.00 105.00 Observed distribution in ranges of 4*((Sintheta/Lamda)**2) Range Nref N(Z) Moment2 Moment3 Moment4 ----- ---- ---- ------- ------- ------- $TABLE: Cumulative intensity distribution: $GRAPHS :Cumulative intensity distribution (Acentric and centric) :N:1,2,3,4,5: $$ Z N(Z)Atheor N(Z)Acen N(Z)Ctheor N(Z)Cen $$ $$ 0.0 0.0 0.0 0.0 0.0 0.1 9.5 9.0 24.8 0.0 0.2 18.1 18.2 34.5 0.0 0.3 25.9 26.3 41.6 0.0 0.4 33.0 33.6 47.3 0.0 0.5 39.3 40.0 52.1 0.0 0.6 45.1 45.8 56.1 0.0 0.7 50.3 51.1 59.7 0.0 0.8 55.1 55.8 62.9 0.0 0.9 59.3 59.9 65.7 0.0 1.0 63.2 63.8 68.3 0.0 $$ $TABLE: Amplitude analysis against resolution: $GRAPHS: v. resolution:N:2,9:: v. resolution:N:2,12: $$ Range S Dmax Nref / / $$ $$ 1 0.0156 8.01 93 5506.54 276.80 19.89 19.29 150.42 4.15 36.22 38.48 2 0.0293 5.84 156 3486.52 132.77 26.26 22.85 118.48 2.50 47.39 45.63 3 0.0431 4.82 205 4157.54 141.39 29.40 25.49 130.52 2.47 52.83 50.91 4 0.0568 4.20 227 6614.06 204.20 32.39 29.81 171.17 2.83 60.56 59.57 5 0.0705 3.77 256 8148.98 237.50 34.31 30.92 186.63 2.94 63.50 61.78 6 0.0843 3.44 294 6818.72 188.40 36.19 31.24 169.71 2.65 63.99 62.43 7 0.0980 3.19 309 5722.30 161.13 35.51 31.46 157.80 2.52 62.65 62.86 8 0.1118 2.99 335 3726.86 88.06 42.32 38.22 125.04 1.57 79.50 76.39 9 0.1255 2.82 349 3307.54 77.43 42.71 38.16 118.49 1.49 79.32 76.27 10 0.1393 2.68 381 2947.69 67.87 43.43 38.58 111.03 1.38 80.56 77.11 11 0.1530 2.56 394 2447.70 56.64 43.21 38.50 102.24 1.28 79.67 76.96 12 0.1667 2.45 412 2149.78 51.18 42.00 37.07 94.98 1.23 77.01 74.08 13 0.1805 2.35 438 1792.94 51.31 34.94 31.74 86.61 1.34 64.75 63.44 14 0.1942 2.27 428 2024.23 65.53 30.89 28.74 92.23 1.58 58.44 57.41 15 0.2080 2.19 462 1961.02 74.39 26.36 24.51 90.79 1.81 50.04 48.95 16 0.2217 2.12 476 1731.57 65.89 26.28 24.59 85.78 1.72 49.79 49.11 17 0.2355 2.06 485 1658.17 51.56 32.16 33.88 83.96 1.33 63.36 67.69 18 0.2492 2.00 506 1344.47 33.50 40.13 41.81 75.19 0.93 81.26 83.57 19 0.2629 1.95 513 1163.63 30.19 38.54 38.40 70.98 0.93 76.50 76.75 20 0.2767 1.90 502 996.57 26.56 37.53 35.56 64.30 0.89 72.55 71.07 21 0.2904 1.86 557 870.70 29.39 29.63 28.40 60.31 1.11 54.37 56.75 22 0.3042 1.81 551 726.53 19.82 36.67 34.19 55.53 0.81 68.48 68.33 23 0.3179 1.77 548 695.44 17.43 39.91 36.39 53.88 0.72 75.26 72.74 24 0.3317 1.74 600 610.80 15.24 40.08 35.88 50.35 0.68 74.07 71.70 25 0.3454 1.70 563 557.86 13.83 40.33 35.83 48.60 0.66 74.05 71.61 26 0.3591 1.67 617 555.44 13.79 40.28 35.47 48.20 0.65 73.77 70.89 27 0.3729 1.64 596 497.27 12.52 39.71 35.05 46.11 0.63 72.72 70.06 28 0.3866 1.61 627 459.43 11.77 39.02 34.16 43.98 0.62 70.71 68.27 29 0.4004 1.58 623 460.07 11.86 38.81 33.98 44.14 0.63 70.11 67.91 30 0.4141 1.55 637 422.61 11.92 35.45 31.54 42.67 0.65 65.38 63.02 31 0.4279 1.53 632 362.66 10.70 33.90 29.53 39.28 0.65 60.67 59.01 32 0.4416 1.50 664 353.78 10.64 33.24 29.04 38.47 0.65 59.41 58.02 33 0.4553 1.48 644 325.34 10.00 32.54 27.80 36.51 0.64 57.19 55.55 34 0.4691 1.46 687 311.76 9.83 31.73 27.64 36.49 0.65 56.30 55.21 35 0.4828 1.44 715 276.37 9.02 30.65 26.32 34.09 0.64 53.38 52.57 36 0.4966 1.42 677 270.37 9.02 29.96 26.10 34.01 0.64 53.19 52.13 37 0.5103 1.40 642 244.97 9.13 26.82 23.71 32.45 0.68 47.66 47.34 38 0.5241 1.38 765 235.10 9.77 24.07 21.33 31.77 0.74 42.83 42.58 39 0.5378 1.36 705 224.10 9.86 22.72 19.70 30.41 0.77 39.40 39.32 40 0.5516 1.35 725 233.26 10.41 22.40 19.81 31.37 0.79 39.76 39.54 41 0.5653 1.33 699 207.79 9.39 22.12 19.10 29.55 0.77 38.26 38.13 42 0.5790 1.31 777 198.25 9.04 21.93 18.81 28.85 0.77 37.26 37.54 43 0.5928 1.30 749 194.34 9.11 21.34 18.49 28.76 0.77 37.34 36.92 44 0.6065 1.28 725 190.79 9.30 20.52 17.74 28.26 0.80 35.43 35.38 45 0.6203 1.27 764 183.77 9.04 20.32 17.55 27.78 0.80 34.74 35.02 46 0.6340 1.26 775 182.93 8.99 20.35 17.73 27.98 0.80 35.10 35.36 47 0.6478 1.24 775 170.39 8.35 20.40 17.51 26.90 0.78 34.50 34.95 48 0.6615 1.23 785 173.96 8.58 20.27 17.04 26.77 0.80 33.58 34.01 49 0.6752 1.22 791 170.95 8.45 20.22 17.01 26.64 0.79 33.63 33.92 50 0.6890 1.20 790 160.18 8.06 19.88 16.75 25.75 0.79 32.68 33.40 51 0.7027 1.19 784 164.74 8.19 20.11 17.24 26.54 0.79 33.77 34.41 52 0.7165 1.18 825 157.49 7.95 19.80 16.89 25.85 0.79 32.64 33.70 53 0.7302 1.17 830 162.74 8.22 19.79 16.60 25.98 0.81 32.24 33.12 54 0.7440 1.16 808 154.83 8.03 19.27 16.33 25.59 0.80 31.95 32.56 55 0.7577 1.15 808 132.98 7.89 16.86 14.20 23.67 0.87 27.22 28.31 56 0.7714 1.14 829 132.20 7.86 16.81 14.12 23.48 0.86 27.29 28.14 57 0.7852 1.13 833 131.04 7.91 16.57 14.03 23.54 0.87 27.03 27.98 58 0.7989 1.12 847 121.93 7.65 15.93 13.48 22.73 0.88 25.79 26.86 59 0.8127 1.11 797 118.13 7.69 15.37 12.80 22.17 0.91 24.36 25.53 60 0.8264 1.10 849 116.48 7.69 15.14 12.64 21.98 0.92 23.90 25.21 $$ TOTALS 35836 795.53 24.90 31.95 24.27 47.24 0.94 50.27 48.47 Minimum F = 1.820 with SD = 0.836 Maximum F = 537.031 with SD = 6.883 $TABLE: FALLOFF analysis. P1 Lysozyme truncate : $GRAPHS: v. resolution:A:1,2,3,4,5:: No. reflections v. resolution:A:1,6,7,8,9: $$ (4sin(theta)/lambda)**2 Refl.(dir1) Refl.(dir2) Refl.(dir3) Refl.(overall) $$ $$ 0.01377 177.08 147.64 125.84 148.90 10 10 9 79 0.02755 139.92 116.69 95.30 121.44 22 22 19 152 0.04132 144.65 130.79 102.05 127.52 28 27 25 194 0.05509 186.46 141.98 134.73 166.36 28 31 28 232 0.06887 207.65 181.83 161.85 189.18 36 34 34 245 0.08264 177.71 155.94 161.94 170.70 42 38 37 301 0.09641 161.57 159.22 152.60 158.63 43 41 36 301 0.11019 129.40 125.28 105.29 129.28 39 46 39 329 0.12396 127.30 112.99 114.84 117.19 58 47 47 353 0.13773 111.27 121.88 104.99 112.29 43 53 48 376 0.15151 112.25 118.70 109.28 104.47 70 47 46 397 0.16528 93.99 95.04 95.47 95.17 40 59 52 414 0.17906 83.21 91.56 95.36 87.36 63 51 50 418 0.19283 92.03 89.79 83.79 91.23 61 72 47 440 0.20660 84.10 89.29 94.02 91.75 52 52 56 462 0.22038 90.39 89.44 90.47 86.01 80 78 47 479 0.23415 82.65 93.75 79.47 84.34 54 66 59 479 0.24792 74.18 74.98 80.39 75.66 72 66 48 507 0.26170 70.68 64.81 71.80 71.20 77 69 58 518 0.27547 64.16 62.59 64.34 64.39 64 71 57 495 0.28924 57.73 61.72 68.38 60.71 78 79 59 563 0.30302 61.33 53.77 56.84 56.30 75 72 64 553 0.31679 58.47 57.30 48.40 54.05 78 85 57 543 0.33056 48.42 60.25 49.45 50.62 77 81 61 595 0.34434 53.30 50.05 49.15 48.18 81 76 58 575 0.35811 51.14 46.45 49.74 48.83 81 89 61 604 0.37188 45.62 47.57 45.26 46.11 100 76 58 603 0.38566 48.63 46.85 40.09 44.22 74 79 67 630 0.39943 47.14 45.74 40.71 44.11 80 101 57 612 0.41320 45.45 46.98 36.82 42.87 103 83 74 648 0.42698 38.21 38.94 35.13 38.94 98 88 53 635 0.44075 44.56 38.79 31.50 38.96 78 93 57 660 0.45453 42.03 38.85 35.85 36.59 69 92 73 643 0.46830 35.88 34.23 36.50 36.20 124 91 60 689 0.48207 35.15 35.69 32.76 34.67 112 117 61 710 0.49585 35.34 34.15 29.23 33.35 69 95 78 691 0.50962 35.35 33.81 31.74 33.02 85 81 53 646 0.52339 33.44 32.95 29.33 31.66 123 119 67 750 0.53717 31.27 28.21 27.94 30.47 114 97 70 705 0.55094 32.59 32.74 28.81 31.43 95 101 59 740 0.56471 30.98 28.08 27.80 29.67 81 106 63 699 0.57849 30.10 31.48 24.97 28.73 121 117 67 775 0.59226 30.51 29.67 26.10 28.95 121 91 65 757 0.60603 30.74 28.69 24.39 28.19 119 102 62 728 0.61981 27.23 29.29 25.05 27.84 75 131 69 760 0.63358 31.02 27.96 25.97 28.14 115 112 63 779 0.64735 25.71 27.15 23.00 26.71 115 98 62 772 0.66113 29.24 26.73 22.07 26.65 128 111 69 780 0.67490 28.75 25.98 22.48 26.84 112 127 70 803 0.68867 27.48 26.00 22.01 25.75 111 116 57 789 0.70245 28.50 26.85 23.11 26.38 118 101 64 787 0.71622 26.02 29.20 23.01 25.90 112 115 68 825 0.73000 26.36 28.11 21.96 26.06 126 149 61 836 0.74377 27.62 28.25 20.88 25.57 117 111 70 802 0.75754 26.58 22.60 20.69 23.74 131 111 49 813 0.77132 26.64 22.82 21.35 23.46 116 122 59 831 0.78509 26.45 24.07 21.64 23.53 118 142 48 838 0.79886 25.17 22.48 20.42 22.69 120 112 57 843 0.81264 22.73 22.77 20.54 22.19 122 119 58 803 0.82641 23.88 22.13 20.71 22.02 159 119 39 850 $$ number A-AX reflections < 30.0 degrees from dir1 5113 number B-AX reflections < 30.0 degrees from dir2 5087 number C-AX reflections < 30.0 degrees from dir3 3309 number overall reflections 35836 Direction 1 is perpendicular to b* and Direction 3 Direction 2 is along b* Direction 3 is perpendicular to a* and b* TRUNCATE: Normal termination Times: User: 0.3s System: 2.6s Elapsed: 0:03 1########################################################## ########################################################## ########################################################## ### CCP PROGRAM SUITE: MTZ2VARIOU VERSION 3.4: 01/05/98## ########################################################## User: trs Run date: 27/ 6/00 Run time: 8:43:59 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up. Data line--- output user '(3I4,2F10.2)' Data line--- labin FP=FP SIGFP=SIGFP Data line--- end FORMATTED UNKNOWN file opened on unit 22 Logical name: HKLOUT, Full name: p1lys.hkl3 USER format output to ASCII file. *** Better to use mtzutils, and mtzdump with a defined format. See documentation!*** The format is (3I4,2F10.2) (Q)QOPEN allocated # 1 User: trs Logical Name: HKLIN Status: READONLY Filename: junk_trn.mtz HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1 * Title: P1 Lysozyme truncate. * Number of Columns = 18 * Number of Reflections = 35836 * Missing value set to NaN in input mtz file * Column Labels : H K L FP SIGFP DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) ISYM * Column Types : H H H F Q D Q F Q F Q J Q J Q J Q Y * Cell Dimensions : 26.65 30.80 33.63 89.30 72.60 67.80 * Resolution Range : 0.00183 0.82641 ( 23.376 - 1.100 A ) * There is no sort order recorded in the MTZ header * Space group = P1 (number 1) * Input Program Labels : H K L FP SIGFP FPH SIGFPH FC PHIC W FPART PHIPART PHIB FOM FREE DP SIGDP ISYM I(+) SIGI(+) I(-) SIGI(-) F(+) SIGF(+) F(-) SIGF(-) DUM1 DUM2 DUM3 DUM4 DUM5 DUM6 DUM7 DUM8 DUM9 DUM10 IDUM1 IDUM2 IDUM3 IDUM4 IDUM5 IDUM6 * Input File Labels : H K L FP SIGFP DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) ISYM * Lookup Table : the number indicates the input column no. * Array element n corresponds to the nth program label 1 2 3 4 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 169.611694 4.06730509 0 25 -3 30.74123 0.81428355 1 -1 11 133.0121 1.80706728 1 24 4 22.3213577 0.904387653 2 -1 1 179.237564 4.9240942 2 23 12 35.1536751 0.964747787 3 -2 20 53.6392021 0.838007987 3 22 10 37.6904449 0.7855528 4 -2 -3 302.305817 4.8035121 4 21 4 40.9569664 0.644039154 5 -3 18 113.979958 1.70735478 5 20 -5 25.8063679 0.5632236 6 -3 -3 114.392136 1.33413827 6 19 3 14.5232496 0.537462473 7 -3 1 49.4502029 0.718488514 7 19 -6 57.0205498 0.75999105 8 -2 -8 72.8630371 0.849639237 8 19 21 25.3932476 0.784381688 9 -1 12 85.6550522 2.0582695 9 21 12 52.6263084 1.37582541 10 2 -12 61.5734787 0.782480061 10 25 1 65.2254333 1.27513301 11 5 18 70.2415314 0.823869586 12 -12 18 54.4051132 1.16263151 12 10 24 21.1792164 0.470225096 13 -4 0 56.3617287 0.649484217 13 18 -15 32.2780762 0.883918464 14 5 -18 20.5047626 0.630086958 15 -8 19 29.5077896 0.775347173 15 16 3 26.397419 0.458843946 16 8 -14 34.1706886 0.858591735 17 2 -11 20.3497353 0.63488704 18 -2 3 17.0838261 0.630215168 19 -2 -1 20.1789494 0.680276692 20 3 6 21.7457809 0.668394268 21 14 18 9.7700243 0.82649374 END OF INPUT Number of reflections output = 35836 Number in Working Set (indep) = 35836 Number in Free Set (indep) = 0 Number Missing (indep) = 0 Number in Excluded Set (indep) = 0 Number in Working Set (total) = 35836 Number in Free Set (total) = 0 Number Missing (total) = 0 Number in Excluded Set (total) = 0 No. of reflections a) altogether b) to output c) independent by resolution bins 0.00183 - 0.01832 191 191 191 0.01832 - 0.03481 234 234 234 0.03481 - 0.05130 270 270 270 0.05130 - 0.06780 324 324 324 0.06780 - 0.08429 352 352 352 0.08429 - 0.10078 388 388 388 0.10078 - 0.11727 419 419 419 0.11727 - 0.13376 446 446 446 0.13376 - 0.15025 488 488 488 0.15025 - 0.16675 484 484 484 0.16675 - 0.18324 542 542 542 0.18324 - 0.19973 540 540 540 0.19973 - 0.21622 564 564 564 0.21622 - 0.23271 573 573 573 0.23271 - 0.24920 626 626 626 0.24920 - 0.26570 595 595 595 0.26570 - 0.28219 672 672 672 0.28219 - 0.29868 652 652 652 0.29868 - 0.31517 682 682 682 0.31517 - 0.33166 685 685 685 0.33166 - 0.34815 709 709 709 0.34815 - 0.36465 736 736 736 0.36465 - 0.38114 738 738 738 0.38114 - 0.39763 736 736 736 0.39763 - 0.41412 779 779 779 0.41412 - 0.43061 798 798 798 0.43061 - 0.44710 773 773 773 0.44710 - 0.46359 815 815 815 0.46359 - 0.48009 833 833 833 0.48009 - 0.49658 837 837 837 0.49658 - 0.51307 829 829 829 0.51307 - 0.52956 862 862 862 0.52956 - 0.54605 857 857 857 0.54605 - 0.56254 885 885 885 0.56254 - 0.57904 911 911 911 0.57904 - 0.59553 864 864 864 0.59553 - 0.61202 916 916 916 0.61202 - 0.62851 938 938 938 0.62851 - 0.64500 915 915 915 0.64500 - 0.66149 940 940 940 0.66149 - 0.67799 962 962 962 0.67799 - 0.69448 963 963 963 0.69448 - 0.71097 970 970 970 0.71097 - 0.72746 952 952 952 0.72746 - 0.74395 1022 1022 1022 0.74395 - 0.76044 967 967 967 0.76044 - 0.77693 1006 1006 1006 0.77693 - 0.79343 1010 1010 1010 0.79343 - 0.80992 965 965 965 0.80992 - 0.82641 621 621 621 MTZ2VARIOUS: Normal termination Times: User: 1.0s System: 8.2s Elapsed: 0:10