1########################################################## ########################################################## ########################################################## ### CCP PROGRAM SUITE: TRUNCATE VERSION 3.5: 23/02/99## ########################################################## User: dave Run date: 9/28/99 Run time:11:50:56 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--- SYMM 155 FORMATTED OLD file opened on unit 24 Logical name: SYMOP, Full name: /n/progs/xtal/ccp4/lib/data/symop.lib Data line--- LABOUT F=F SIGF=SIGF Data line--- TITLE ModG xtal form III Mo-bound Data line--- RSCALE 4.5 1.65 Data line--- NRES 140 Data line--- WILSON Error: Key_Word line NOT Understood:- WILSON Data line--- TRUNCATE YES Data line--- ANOM OFF (Q)QOPEN allocated # 1 User: dave Logical Name: HKLIN Status: READONLY Filename: modgx3mo.mtz HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1 * Title: ModG xtal form III Mo-bound. * Number of Columns = 9 * Number of Reflections = 14763 * 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 K M K M * Cell Dimensions : 56.646 56.646 56.646 92.678 92.678 92.678 * Resolution Range : 0.00060 0.36789 ( 40.825 - 1.649 A ) * There is no sort order recorded in the MTZ header * Space group = R32 (number 155) Reciprocal space symmetry Space group: R32 (155) Point group: 321 Laue group: 3barm Asymmetric unit: [321] hkl:h>=0, k>=0 with k<=h for all l. If h = k l>=0 Original indices for reflection hkl with symmetry number ISYM Bijvoet positive ISYM ISYM ISYM ISYM 1 +h,+k,+l 5 +k,-h-k,+l 9 +h,-h-k,-l ISYM 3 -h-k,+h,+l 7 +k,+h,-l 11 -h-k,+k,-l Bijvoet negative ISYM ISYM ISYM ISYM 2 -h,-k,-l 6 -k,+h+k,-l 10 -h,+h+k,+l ISYM 4 +h+k,-h,-l 8 -k,-h,+l 12 +h+k,-k,+l Cell Dimensions: 56.65 56.65 56.65 92.68 92.68 92.68 * 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: dave Logical Name: HKLOUT Status: UNKNOWN Filename: modgx3mo_trun.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 F SIGF DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) ISYM * Output File Column Types : H H H F Q D Q G L G L J Q K M K M Y Width of bin : 0.0061 Number of bins : 60 Limits on H,K,L.. 0 to 34 0 to 34 -34 to 34 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0062 Number of bins: 59 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0063 Number of bins: 58 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0064 Number of bins: 57 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0066 Number of bins: 56 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0067 Number of bins: 55 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0068 Number of bins: 54 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0069 Number of bins: 53 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0071 Number of bins: 52 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0072 Number of bins: 51 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0073 Number of bins: 50 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0075 Number of bins: 49 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0077 Number of bins: 48 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0078 Number of bins: 47 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0080 Number of bins: 46 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0082 Number of bins: 45 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0083 Number of bins: 44 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0085 Number of bins: 43 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0087 Number of bins: 42 Too few reflections per bin. 1000 Increasing bin width: New bin width : 0.0090 Number of bins: 41 Resolution limits in As = 40.82 1.65 as 4sinsq/lsq = 0.00060 0.36789 Resolution limits used for scaling in As = 4.50 1.65 as 4sinsq/lsq = 0.04938 0.36731 FORMATTED OLD file opened on unit 45 Logical name: ATOMSF, Full name: /n/progs/xtal/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 700 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216 N 168 7 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529 O 210 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 H 1120 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 = 39564 unit cell volume = 181149.2 F000 = 147168.0 fraction of unit cell occupied by atoms = 2.184 ===== starting resolution = 40.82 finishing resolution = 1.65 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) Mn(ff) is the expected value of f**2 Mn(s - resln) is the average value of 4(sin theta/lambda)**2 and the corresponding resolution limit. Mn(fobssq) is the average value of Fobs**2 If the reflections which were not measured were all weak, then Mn(Fobs**2) is better estimated using all possible reflections N_unq (Option WILSON ALL). THIS SHOULD NOT NORMALLY BE USED ln(Mn((Fo**2)1))/Mn(ff) uses the average derived from Nref, ln(Mn((Fo**2)2))/Mn(ff) uses the average derived from N_unq. $TABLE: Wilson Plot: $GRAPHS:Wilson Plot:A:5,8,10: $$ Range N_obs(P1) N_possible(P1) Mn(ff_allatoms) 1/resol^2 Resolution Mn(Fsquared/n_obs) ln(Mn(Fsquared/n_obs)/Mn(ff) Mn(Fsquared/n_poss) ln(Mn(Fsquared/n_poss)/Mn(ff) $$ i nref N_unq Mn(ff) 1/resol^2 Mn(resln) Mn(FF/n_obs) ln(Mn(FF/n_obs)/Mn(ff)) Mn(FF/n_poss) lnMn(FF/n_poss)/Mn(ff) $$ 1 447 233 828021. 0.0057 13.26 435682 -0.64213 835835 0.00939 2 690 302 783179. 0.0143 8.37 413065 -0.63976 943759 0.18651 3 873 437 732409. 0.0232 6.57 259126 -1.03902 517660 -0.34702 4 999 471 693960. 0.0320 5.59 217922 -1.15828 462218 -0.40638 5 1125 569 651920. 0.0410 4.94 379064 -0.54222 749468 0.13944 6 1227 603 619596. 0.0499 4.48 495402 -0.22370 1008057 0.48671 7 1356 618 584634. 0.0589 4.12 545540 -0.06921 1197009 0.71660 8 1395 665 555782. 0.0679 3.84 375771 -0.39140 788271 0.34946 9 1515 771 526910. 0.0768 3.61 256752 -0.71892 504512 -0.04344 10 1548 750 502294. 0.0856 3.42 218306 -0.83329 450583 -0.10864 11 1689 765 479473. 0.0945 3.25 169457 -1.04009 374135 -0.24807 12 1710 854 456239. 0.1035 3.11 148994 -1.11911 298337 -0.42480 13 1845 903 436836. 0.1126 2.98 106932 -1.40737 218482 -0.69285 14 1854 870 416233. 0.1215 2.87 86580 -1.57018 184504 -0.81357 15 1983 999 400144. 0.1305 2.77 71510 -1.72199 141946 -1.03638 16 1962 908 381854. 0.1396 2.68 64373 -1.78035 139097 -1.00987 17 2043 1029 367946. 0.1484 2.60 55293 -1.89528 109781 -1.20945 18 2100 996 352530. 0.1572 2.52 47597 -2.00236 100355 -1.25642 19 2265 1119 339271. 0.1664 2.45 42254 -2.08311 85527 -1.37797 20 2142 1020 325901. 0.1753 2.39 39982 -2.09815 83963 -1.35622 21 2298 1082 314585. 0.1842 2.33 39570 -2.07317 84041 -1.31995 22 2373 1197 302780. 0.1933 2.27 37907 -2.07787 75149 -1.39353 23 2394 1092 292239. 0.2022 2.22 32468 -2.19730 71181 -1.41235 24 2379 1197 282633. 0.2112 2.18 27957 -2.31349 55563 -1.62663 25 2460 1158 273048. 0.2199 2.13 28992 -2.24262 61589 -1.48916 26 2598 1250 264432. 0.2290 2.09 29516 -2.19265 61346 -1.46105 27 2565 1257 255304. 0.2380 2.05 26350 -2.27097 53770 -1.55774 28 2640 1278 248034. 0.2470 2.01 26963 -2.21910 55698 -1.49362 29 2580 1284 239838. 0.2557 1.98 22760 -2.35496 45732 -1.65716 30 2871 1323 233223. 0.2649 1.94 18539 -2.53211 40232 -1.75735 31 2694 1404 225642. 0.2740 1.91 14476 -2.74645 27777 -2.09475 32 2778 1262 219753. 0.2828 1.88 12801 -2.84298 28178 -2.05395 33 2913 1455 213406. 0.2917 1.85 10076 -3.05305 20173 -2.35888 34 2886 1392 207531. 0.3009 1.82 9887 -3.04407 20498 -2.31494 35 2922 1392 202007. 0.3097 1.80 8461 -3.17282 17761 -2.43129 36 3003 1491 196544. 0.3188 1.77 7786 -3.22852 15682 -2.52835 37 2946 1482 191728. 0.3276 1.75 6175 -3.43564 12274 -2.74858 38 3000 1310 186721. 0.3365 1.72 6193 -3.40616 14183 -2.57757 39 3237 1599 182474. 0.3456 1.70 5745 -3.45834 11629 -2.75307 40 2982 1560 177583. 0.3545 1.68 5112 -3.54779 9772 -2.89988 41 3222 1470 173797. 0.3634 1.66 4595 -3.63293 10071 -2.84819 $$ A total of 14763 reflections were included in the Wilson plot 1 1 0+ | * | | * | | | * -5+ | * | * * | * | | * | -10+ | * * | * * | | | | * -15+ l | * o | g | * ( | * F | P | * s -20+ * q | * * * * / | M | * * * * n | * * ( | * f | f -25+ ) | * ) | | | * | * * | 1 -30+ 0 | * * * | * | * * 1 | | | * * -35+ * | * | * | | +--+--------------+---------------+--------------+--------------+--------------+---------------+--------------+---------- 0 5 10 15 20 25 30 35 4*sinsq/lamdbasq *10**2 WILSON PLOT (observed reflections only) WILSON PLOT for Ranges 6 - 41 Resolution range: 4.4756 1.6588 LSQ Line Gradient = -19.857546 Uncertainty in Gradient = 0.8181E+00 X Intercept = -0.8698E-01 Uncertainty in Intercept = 0.9271E-01 For a wilson plot B = - gradient SCALE = exp( - intercept). Least squares straight line gives: B = 19.858 SCALE = 1.09087 where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2) Range Min. S Max. S Dmax(A) Mn(I)/w Mn(SD) Nref Nposs 1 0.00060 0.00956 10.23 142360.8 5568.6 76 41 2 0.00956 0.01852 7.35 136501.5 2817.2 116 52 3 0.01852 0.02747 6.03 86079.7 1379.8 146 74 4 0.02747 0.03643 5.24 72423.3 1076.6 167 79 5 0.03643 0.04539 4.69 126018.7 1933.3 188 96 6 0.04539 0.05435 4.29 164731.2 2332.7 205 101 7 0.05435 0.06331 3.97 181846.7 2323.3 226 103 8 0.06331 0.07227 3.72 124988.1 1578.2 233 112 9 0.07227 0.08122 3.51 85414.7 1055.2 253 129 10 0.08122 0.09018 3.33 72768.6 1003.1 258 125 11 0.09018 0.09914 3.18 56385.6 753.4 282 128 12 0.09914 0.10810 3.04 49664.6 714.9 285 143 13 0.10810 0.11706 2.92 35586.0 493.8 308 151 14 0.11706 0.12602 2.82 28859.9 418.5 309 145 15 0.12602 0.13497 2.72 23800.6 393.4 331 167 16 0.13497 0.14393 2.64 21457.7 380.4 327 152 17 0.14393 0.15289 2.56 18404.1 309.3 341 172 18 0.15289 0.16185 2.49 15865.7 269.3 350 166 19 0.16185 0.17081 2.42 14065.9 251.5 378 187 20 0.17081 0.17977 2.36 13327.5 237.1 357 170 21 0.17977 0.18872 2.30 13190.1 235.2 383 181 22 0.18872 0.19768 2.25 12619.7 228.8 396 200 23 0.19768 0.20664 2.20 10822.8 207.1 399 182 24 0.20664 0.21560 2.15 9307.2 186.7 397 200 25 0.21560 0.22456 2.11 9664.0 190.9 410 193 26 0.22456 0.23352 2.07 9838.7 200.5 433 209 27 0.23352 0.24247 2.03 8773.2 186.1 428 210 28 0.24247 0.25143 1.99 8987.7 193.5 440 213 29 0.25143 0.26039 1.96 7586.6 171.4 430 214 30 0.26039 0.26935 1.93 6173.3 163.7 479 221 31 0.26935 0.27831 1.90 4825.4 142.1 449 234 32 0.27831 0.28727 1.87 4267.0 137.7 463 211 33 0.28727 0.29622 1.84 3355.2 127.9 486 243 34 0.29622 0.30518 1.81 3295.6 127.6 481 232 35 0.30518 0.31414 1.78 2820.4 124.2 487 232 36 0.31414 0.32310 1.76 2592.8 121.8 501 249 37 0.32310 0.33206 1.74 2058.2 113.3 491 247 38 0.33206 0.34102 1.71 2064.4 117.2 500 219 39 0.34102 0.34997 1.69 1913.1 117.6 540 267 40 0.34997 0.35893 1.67 1704.1 115.6 497 260 41 0.35893 0.36789 1.65 1531.6 117.6 537 245 Analysis of mean intensity by parity for reflection classes For each class, Mn(I/sig(I)) 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 0.00060 10.23 76 47.0 47.4 47.4 47.1 47.9 46.7 44.0 51.3 43.2 51.5 44.9 50.3 41.0 53.9 39.0 51.1 2 0.00956 7.35 116 61.0 63.6 63.3 61.2 63.1 61.5 62.1 62.5 63.2 61.3 60.2 64.9 58.9 65.7 61.0 62.8 3 0.01852 6.03 146 67.7 65.3 65.4 67.8 66.1 67.1 64.0 69.4 66.5 66.7 63.3 70.4 64.3 69.0 60.8 68.8 4 0.02747 5.24 167 69.9 69.5 70.6 68.7 70.8 68.6 67.3 72.4 68.5 70.8 67.3 72.4 69.9 69.4 64.2 71.8 5 0.03643 4.69 188 70.6 70.4 68.9 72.1 69.5 71.5 67.4 73.9 70.3 70.7 66.6 74.7 70.1 70.9 63.6 73.1 6 0.04539 4.29 205 77.0 74.6 76.6 75.1 76.9 74.8 74.4 77.3 75.4 76.4 73.9 78.1 75.4 76.4 72.1 77.3 7 0.05435 3.97 226 85.8 84.5 86.7 83.6 86.3 83.9 80.7 89.5 83.8 86.5 83.8 86.5 83.3 86.9 78.1 87.5 8 0.06331 3.72 233 81.0 85.5 81.1 85.3 84.1 82.2 81.3 85.3 83.8 82.6 80.4 86.1 82.5 83.8 79.2 84.6 9 0.07227 3.51 253 83.4 81.0 82.2 82.1 83.0 81.3 81.1 83.2 83.0 81.2 79.4 85.0 80.7 83.5 79.3 83.1 10 0.08122 3.33 258 74.6 75.5 74.6 75.4 75.4 74.6 74.4 75.7 74.5 75.5 73.8 76.4 77.2 72.8 72.8 75.9 11 0.09018 3.18 282 73.1 71.9 73.1 71.9 72.8 72.1 70.7 74.2 70.1 74.9 72.0 73.0 73.3 71.6 67.9 74.0 12 0.09914 3.04 285 69.9 70.9 69.5 71.3 70.5 70.4 70.0 70.8 71.0 69.8 70.6 70.1 71.2 69.6 70.8 70.3 13 0.10810 2.92 308 66.5 62.7 67.2 62.1 65.1 64.2 63.6 65.8 62.4 66.7 61.4 68.1 66.4 63.0 58.3 66.9 14 0.11706 2.82 309 60.2 62.4 59.8 62.8 59.9 62.9 61.3 61.5 59.5 63.6 57.7 65.6 62.0 60.7 56.1 63.5 15 0.12602 2.72 331 54.3 57.0 54.3 56.9 56.2 54.8 54.8 56.3 56.9 54.3 55.1 56.0 55.3 55.7 55.7 55.5 16 0.13497 2.64 327 53.5 48.7 50.6 51.3 52.1 49.8 50.0 51.8 50.6 51.2 48.8 53.1 53.2 48.7 47.8 52.1 17 0.14393 2.56 341 50.6 53.2 50.4 53.4 52.0 51.8 51.9 51.9 53.5 50.5 51.0 52.8 51.0 52.9 52.4 51.7 18 0.15289 2.49 350 52.3 49.2 50.8 50.8 51.1 50.6 49.1 52.7 50.5 51.3 49.1 52.9 52.1 49.6 47.4 52.3 19 0.16185 2.42 378 51.3 48.2 49.1 50.4 48.8 50.6 49.8 49.6 49.7 49.7 49.1 50.3 49.6 49.8 49.1 49.9 20 0.17081 2.36 357 49.5 47.9 50.6 46.7 48.0 49.2 47.3 50.1 48.1 49.2 48.6 48.7 48.8 48.5 46.9 49.3 21 0.17977 2.30 383 45.8 48.5 45.1 49.0 46.9 47.2 46.4 47.6 47.6 46.5 46.6 47.4 45.7 48.4 46.5 47.2 22 0.18872 2.25 396 47.3 45.2 47.0 45.5 46.8 45.7 45.7 46.9 46.5 46.0 46.3 46.2 46.4 46.1 45.9 46.4 23 0.19768 2.20 399 45.8 43.4 45.0 44.1 43.9 45.2 44.0 45.0 45.1 43.9 43.6 45.4 44.8 44.3 43.7 44.8 24 0.20664 2.15 397 39.6 41.8 40.2 41.2 41.4 40.1 39.8 41.6 40.8 40.7 42.0 39.3 41.7 39.7 41.2 40.6 25 0.21560 2.11 410 41.6 42.6 42.2 41.9 41.0 43.2 43.0 41.0 41.7 42.4 41.0 43.1 42.7 41.3 41.7 42.2 26 0.22456 2.07 433 39.7 39.2 39.6 39.3 40.0 38.9 38.4 40.6 38.6 40.3 39.4 39.5 39.8 39.1 37.6 40.1 27 0.23352 2.03 428 36.6 39.1 37.6 38.3 38.8 37.1 36.8 39.1 38.2 37.7 36.1 40.0 38.6 37.3 35.3 38.9 28 0.24247 1.99 440 37.3 39.4 38.6 38.1 38.0 38.7 38.2 38.5 39.4 37.3 38.1 38.6 38.4 38.3 39.0 38.1 29 0.25143 1.96 430 35.5 36.2 35.6 36.0 37.3 34.4 35.2 36.4 36.8 34.9 35.2 36.4 36.0 35.6 35.6 35.9 30 0.26039 1.93 479 31.6 29.8 31.2 30.2 30.9 30.5 30.0 31.4 29.8 31.6 28.9 32.6 32.1 29.3 27.6 31.9 31 0.26935 1.90 449 25.4 27.6 24.5 28.8 26.0 27.2 26.9 26.3 26.7 26.5 24.6 28.7 27.6 25.6 25.0 27.2 32 0.27831 1.87 463 24.5 24.9 25.6 23.8 25.0 24.5 24.4 25.0 24.8 24.6 24.3 25.1 24.4 25.0 24.1 24.9 33 0.28727 1.84 486 20.3 21.3 21.2 20.4 21.5 20.1 21.3 20.2 20.0 21.7 20.4 21.2 20.1 21.5 20.1 21.1 34 0.29622 1.81 481 20.7 20.7 20.3 21.1 19.5 22.0 20.6 20.8 20.3 21.2 20.2 21.3 21.3 20.2 19.7 21.1 35 0.30518 1.78 487 19.7 16.7 18.3 17.9 18.5 17.7 18.0 18.1 19.1 17.2 16.6 19.7 18.5 17.7 17.4 18.3 36 0.31414 1.76 501 17.1 17.4 16.9 17.6 17.0 17.6 17.2 17.3 16.7 17.9 17.1 17.5 16.7 17.9 16.5 17.5 37 0.32310 1.74 491 15.1 15.4 15.5 15.0 14.9 15.5 14.8 15.7 15.9 14.6 15.1 15.4 15.6 14.9 15.2 15.2 38 0.33206 1.71 500 13.4 16.0 14.7 14.6 14.8 14.5 14.8 14.5 14.8 14.4 14.6 14.6 15.3 14.1 15.0 14.5 39 0.34102 1.69 540 13.0 13.1 12.9 13.2 12.7 13.4 13.7 12.5 12.8 13.4 12.9 13.3 13.6 12.5 13.2 13.0 40 0.34997 1.67 497 12.2 11.9 12.2 11.9 11.6 12.5 12.3 11.7 11.6 12.5 12.2 11.9 12.7 11.4 12.1 12.0 41 0.35893 1.65 537 10.2 10.5 10.4 10.3 10.4 10.3 10.0 10.7 9.9 10.8 9.7 11.0 11.1 9.6 8.9 10.8 Totals: 14763 39.8 39.8 39.8 39.9 39.9 39.7 39.3 40.3 39.7 39.9 39.0 40.7 40.0 39.6 38.5 40.3 Amplitudes will be scaled by 1.044 from sqrt(I) HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX 1 * Title: ModG xtal form III Mo-bound * Number of Columns = 18 * Number of Reflections = 14263 * Missing value set to NaN in input mtz file * Missing value set to NaN in output mtz file * Column Labels : H K L F SIGF DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) ISYM * Column Types : H H H F Q D Q G L G L J Q K M K M Y * Cell Dimensions : 56.646 56.646 56.646 92.678 92.678 92.678 * Resolution Range : 0.00066 0.36789 ( 39.018 - 1.649 A ) * There is no sort order recorded in the MTZ header * Space group = R32 (number 155) Number of reflections input = 14763 Number of terms output = 14263 Number of terms rejected = 0 ( having EITHER Iobs .LT. -3.7*SDobs OR Iobs .LT. (SDobs)**2/MeanI - 4.0*SDobs ) Systematic absences =================== Systematic absences are OMITTED from output file h k l F sd 1 0 -1 5.95 3.19 1 1 -1 5.43 2.51 2 -1 -1 950.54 27.42 2 0 -2 894.72 16.70 2 0 0 7.31 4.65 2 1 -1 137.11 1.12 2 1 0 7.48 3.35 2 2 -2 1275.53 39.83 2 2 -1 50.86 0.87 2 2 1 240.53 2.41 2 2 2 707.70 13.76 3 -2 -2 504.55 5.62 3 -1 -1 416.33 4.86 3 0 -2 380.80 3.03 3 0 -1 514.04 4.50 3 1 -3 386.12 2.97 3 1 -2 591.30 5.05 3 1 0 367.94 3.09 3 1 1 280.24 3.32 3 2 -3 1461.24 43.48 3 2 -1 911.50 7.70 3 2 0 157.85 0.96 3 2 2 253.37 2.32 3 3 -2 1238.17 18.20 3 3 -1 136.34 1.20 3 3 1 29.56 1.34 4 -3 -3 1385.42 23.45 4 -2 -2 87.91 1.23 4 -1 -3 916.50 8.41 4 -1 -2 141.81 1.00 4 0 -4 415.67 4.78 4 0 -3 203.26 1.46 4 0 -1 798.26 7.51 4 0 0 705.23 9.35 4 1 -4 521.08 4.13 4 1 -2 301.25 2.27 4 1 -1 441.58 3.51 4 1 1 557.32 6.84 4 2 -3 945.08 8.11 4 2 -2 1570.71 25.64 4 2 0 474.31 3.77 4 2 1 209.44 1.34 4 3 -4 183.99 1.14 4 3 -3 916.81 7.35 4 3 -1 798.47 5.96 4 3 0 315.55 1.92 4 3 2 359.27 2.35 4 3 3 1602.43 23.59 4 4 -4 394.77 3.88 4 4 -2 558.06 5.81 4 4 -1 16.34 2.36 4 4 1 382.46 3.33 4 4 2 1028.71 11.93 4 4 4 1378.14 23.42 5 -4 -4 256.47 2.07 5 -3 -3 309.22 2.85 5 -2 -4 582.40 4.55 5 -2 -3 394.59 3.22 5 -1 -4 416.67 3.22 5 -1 -2 395.46 3.08 5 -1 -1 312.85 2.78 5 0 -5 523.81 5.90 5 0 -3 1248.68 12.88 5 0 -2 823.14 6.51 5 0 0 715.92 9.32 5 1 -4 348.55 2.44 5 1 -3 98.33 0.95 5 1 -1 866.49 7.19 5 1 0 937.52 8.06 5 2 -5 431.53 3.40 5 2 -4 254.58 1.64 5 2 -2 725.37 5.97 5 2 -1 1325.32 12.79 5 2 1 666.18 5.20 5 2 2 228.11 1.86 5 3 -5 251.24 1.42 5 3 -3 458.45 3.37 5 3 -2 275.46 1.63 5 3 0 575.88 4.47 5 3 1 301.65 1.87 5 3 3 115.70 1.29 5 4 -4 296.97 1.68 5 4 -3 704.53 5.37 5 4 -1 536.10 4.18 5 4 0 493.38 3.65 5 4 2 345.98 2.09 5 4 3 404.08 2.62 5 5 -5 321.99 2.63 5 5 -4 161.85 1.64 5 5 -2 906.40 9.55 5 5 -1 273.77 2.20 5 5 1 359.65 2.88 5 5 2 997.38 11.28 5 5 4 796.98 8.66 5 5 5 34.06 4.52 6 -5 -5 973.06 10.36 6 -4 -4 676.32 7.73 6 -3 -5 238.49 1.38 6 -3 -4 575.33 4.36 6 -2 -5 487.38 3.86 6 -2 -3 655.95 4.94 6 -2 -2 221.10 2.11 6 -1 -4 775.19 6.13 6 -1 -3 1904.28 30.19 6 -1 -1 1167.53 15.65 6 0 -5 263.69 1.56 6 0 -4 1046.66 8.55 6 0 -2 386.85 2.63 6 0 -1 541.11 4.37 6 1 -6 672.87 5.01 6 1 -5 220.37 1.20 6 1 -3 641.57 4.85 6 1 -2 827.44 6.57 6 1 0 434.05 3.13 6 1 1 950.28 10.22 6 2 -6 438.48 3.25 6 2 -4 449.79 3.65 6 2 -3 316.38 2.02 6 2 -1 825.76 6.35 6 2 0 1021.01 7.59 6 2 2 436.73 4.15 6 3 -5 666.46 4.97 6 3 -4 307.36 1.82 6 3 -2 317.45 1.91 6 3 -1 96.79 1.06 6 3 1 1211.43 10.02 6 3 2 128.33 1.38 6 4 -6 735.64 5.57 6 4 -5 274.13 1.50 6 4 -3 220.53 1.31 6 4 -2 401.33 2.54 6 4 0 987.36 7.68 6 4 1 411.36 2.68 6 4 3 316.58 1.90 6 4 4 350.27 3.68 6 5 -6 549.76 4.13 6 5 -4 316.61 1.90 6 5 -3 125.42 0.93 6 5 -1 160.41 0.97 6 5 0 140.39 1.01 6 5 2 434.52 2.66 6 5 3 632.57 4.72 6 5 5 436.23 4.22 6 6 -5 242.92 2.00 6 6 -4 17.79 3.26 6 6 -2 95.03 1.29 6 6 -1 79.67 1.09 6 6 1 205.93 1.69 6 6 2 1163.87 12.57 6 6 4 339.88 2.67 6 6 5 416.65 3.68 7 -6 -6 433.95 3.83 7 -5 -5 132.05 1.58 7 -4 -6 105.81 0.89 7 -4 -5 546.49 4.19 7 -3 -6 240.70 1.45 7 -3 -4 663.96 5.16 7 -3 -3 642.02 6.98 7 -2 -5 223.67 1.42 7 -2 -4 303.14 1.83 7 -2 -2 985.56 10.79 7 -1 -6 207.68 1.42 7 -1 -5 388.16 2.66 7 -1 -3 134.56 1.11 7 -1 -2 706.71 5.41 7 0 -7 617.30 6.35 7 0 -6 539.29 4.17 7 0 -4 587.56 4.36 7 0 -3 280.01 1.81 7 0 -1 850.17 7.18 7 0 0 1056.75 14.11 7 1 -7 150.81 1.28 7 1 -5 230.72 1.31 7 1 -4 1018.16 7.67 7 1 -2 931.43 7.74 7 1 -1 544.56 4.22 7 1 1 326.22 2.74 7 2 -6 528.02 3.73 7 2 -5 491.28 3.60 7 2 -3 534.82 4.25 7 2 -2 184.92 1.10 7 2 0 332.47 2.26 7 2 1 1008.81 7.73 7 3 -7 65.36 0.82 7 3 -6 1037.15 7.50 7 3 -4 634.80 4.85 7 3 -3 719.97 5.64 7 3 -1 406.62 2.69 7 3 0 800.36 6.10 7 3 2 57.30 1.15 7 3 3 44.00 1.65 7 4 -7 1247.40 9.60 7 4 -5 696.05 5.34 7 4 -4 380.25 2.51 7 4 -2 400.20 2.56 7 4 -1 580.13 4.44 7 4 1 988.43 7.16 7 4 2 196.33 1.17 7 4 4 162.08 1.51 7 5 -6 623.26 4.78 7 5 -5 445.65 2.96 7 5 -3 169.53 1.21 7 5 -2 638.87 4.96 7 5 0 194.15 1.59 7 5 1 699.07 5.19 7 5 3 87.33 0.91 7 5 4 481.49 3.10 7 6 -7 576.85 3.91 7 6 -6 666.69 4.91 7 6 -4 399.98 2.29 7 6 -3 550.76 3.95 7 6 -1 786.21 5.66 7 6 0 334.45 1.87 7 6 2 143.40 1.06 7 6 3 582.16 3.70 7 6 5 389.95 2.26 7 6 6 29.96 3.42 7 7 -7 529.18 4.80 7 7 -5 155.21 1.66 7 7 -4 347.13 2.84 7 7 -2 384.12 3.09 7 7 -1 302.18 2.34 7 7 1 214.41 1.74 7 7 2 1350.48 13.23 7 7 4 361.71 2.74 7 7 5 189.85 2.20 7 7 7 673.79 9.05 8 -7 -7 311.37 2.42 8 -6 -6 191.05 1.62 8 -5 -7 273.41 1.49 8 -5 -6 287.85 1.60 8 -4 -7 196.34 1.15 8 -4 -5 92.01 0.78 8 -4 -4 116.11 1.28 8 -3 -6 117.32 0.93 8 -3 -5 322.72 1.88 8 -3 -3 37.05 2.44 8 -2 -7 347.09 2.04 8 -2 -6 603.35 4.40 8 -2 -4 1207.24 9.41 8 -2 -3 851.29 6.47 8 -1 -7 675.88 5.06 8 -1 -5 824.60 6.48 8 -1 -4 700.22 5.37 8 -1 -2 174.07 1.02 8 -1 -1 444.63 4.51 8 0 -8 1053.32 11.27 8 0 -6 901.42 6.62 8 0 -5 342.99 2.11 8 0 -3 235.95 1.39 8 0 -2 956.81 7.81 8 0 0 248.41 2.18 8 1 -7 870.19 6.40 8 1 -6 244.47 1.45 8 1 -4 463.36 3.48 8 1 -3 680.70 5.10 8 1 -1 300.10 1.93 8 1 0 481.19 3.34 8 2 -8 805.64 5.94 8 2 -7 364.60 2.10 8 2 -5 457.02 2.96 8 2 -4 142.97 1.04 8 2 -2 891.29 6.84 8 2 -1 440.44 3.06 8 2 1 102.19 1.15 8 2 2 196.75 1.62 8 3 -8 430.89 2.52 8 3 -6 360.85 2.12 8 3 -5 482.23 3.41 8 3 -3 476.30 3.26 8 3 -2 268.23 1.57 8 3 0 345.68 2.18 8 3 1 519.57 3.52 8 3 3 446.70 4.24 8 4 -7 869.04 6.55 8 4 -6 410.20 2.59 8 4 -4 585.14 4.37 8 4 -3 614.09 4.32 8 4 -1 147.37 0.92 8 4 0 424.15 2.68 8 4 2 500.71 3.21 8 4 3 314.20 1.82 8 5 -8 297.63 1.69 8 5 -7 330.13 1.78 8 5 -5 673.32 5.17 8 5 -4 508.07 3.26 8 5 -2 298.92 1.64 8 5 -1 641.44 4.81 8 5 1 463.61 2.88 8 5 2 489.89 3.08 8 5 4 139.37 1.13 8 5 5 197.15 2.14 8 6 -8 641.42 4.81 8 6 -6 441.56 2.58 8 6 -5 595.41 4.25 8 6 -3 378.49 2.25 8 6 -2 331.22 1.90 8 6 0 523.68 3.30 8 6 1 149.38 0.99 8 6 3 252.68 1.40 8 6 4 632.42 4.09 8 6 6 1169.46 11.63 8 7 -7 1012.82 7.41 8 7 -6 1237.95 9.56 8 7 -4 1184.45 8.65 8 7 -3 162.56 0.98 8 7 -1 345.62 1.86 8 7 0 348.62 1.88 8 7 2 535.50 3.22 8 7 3 807.66 5.50 8 7 5 966.28 6.97 8 7 6 206.39 1.14 8 8 -8 809.65 7.21 8 8 -7 295.07 1.99 8 8 -5 1063.45 10.94 8 8 -4 630.01 6.08 8 8 -2 656.85 6.49 8 8 -1 176.45 2.58 8 8 1 362.13 3.07 8 8 2 545.74 4.73 8 8 4 83.09 1.55 8 8 5 366.58 2.32 8 8 7 85.80 1.72 8 8 8 430.32 6.74 9 -8 -8 377.53 2.80 9 -7 -7 146.65 1.45 9 -6 -8 549.72 3.10 9 -6 -7 767.01 5.76 9 -5 -8 441.45 2.20 9 -5 -6 365.24 2.02 9 -5 -5 100.29 1.56 9 -4 -7 357.48 2.08 9 -4 -6 238.72 1.31 9 -4 -4 375.48 3.22 9 -3 -8 932.34 6.85 9 -3 -7 427.40 2.48 9 -3 -5 499.60 3.81 9 -3 -4 246.16 1.38 9 -2 -8 831.44 6.07 9 -2 -6 122.67 0.92 9 -2 -5 111.84 0.98 9 -2 -3 352.84 2.24 9 -2 -2 410.06 4.57 9 -1 -7 835.35 6.13 9 -1 -6 213.99 1.24 9 -1 -4 357.44 2.17 9 -1 -3 425.26 2.82 9 -1 -1 178.09 1.85 9 0 -8 830.48 6.01 9 0 -7 390.54 2.25 9 0 -5 633.96 4.72 9 0 -4 296.62 1.84 9 0 -2 435.34 2.84 9 0 -1 283.78 1.93 9 1 -9 928.13 6.88 9 1 -8 589.35 4.23 9 1 -6 230.75 1.39 9 1 -5 38.88 1.12 9 1 -3 355.84 2.15 9 1 -2 443.82 3.04 9 1 0 935.48 7.53 9 1 1 401.59 3.49 9 2 -9 1285.07 9.28 9 2 -7 668.43 4.91 9 2 -6 164.75 0.99 9 2 -4 258.90 1.44 9 2 -3 483.71 3.10 9 2 -1 540.67 3.76 9 2 0 267.64 1.57 9 2 2 401.32 3.33 9 3 -8 499.85 3.01 9 3 -7 382.23 2.18 9 3 -5 416.25 2.39 9 3 -4 487.75 3.09 9 3 -2 525.91 3.76 9 3 -1 365.06 2.15 9 3 1 107.46 1.16 9 3 2 309.37 1.83 9 4 -9 242.16 1.18 9 4 -8 518.74 3.24 9 4 -6 289.61 1.64 9 4 -5 572.52 4.00 9 4 -3 399.86 2.37 9 4 -2 217.20 1.30 9 4 0 331.40 1.91 9 4 1 258.08 1.43 9 4 3 283.50 1.58 9 4 4 540.92 4.56 9 5 -9 237.26 1.28 9 5 -7 907.36 6.56 9 5 -6 157.19 1.02 9 5 -4 712.16 5.43 9 5 -3 363.20 1.98 9 5 -1 180.63 1.07 9 5 0 104.54 0.85 9 5 2 566.54 3.55 9 5 3 288.62 1.58 9 5 5 546.76 4.91 9 6 -8 393.64 1.86 9 6 -7 781.01 5.09 9 6 -5 1707.85 13.30 9 6 -4 58.75 1.16 9 6 -2 966.61 7.10 9 6 -1 793.86 5.94 9 6 1 738.18 5.20 9 6 2 273.91 1.49 9 6 4 149.24 1.09 9 6 5 712.55 4.62 9 7 -9 176.08 1.01 9 7 -8 1016.31 6.45 9 7 -6 960.55 6.44 9 7 -5 41.26 1.62 9 7 -3 242.23 1.48 9 7 -2 803.10 5.74 9 7 0 327.80 1.85 9 7 1 716.57 4.93 9 7 3 268.67 1.50 9 7 4 2097.13 15.55 9 7 6 918.38 5.50 9 7 7 59.37 2.33 9 8 -9 1024.88 6.24 9 8 -7 466.88 2.25 9 8 -6 386.90 1.89 9 8 -4 205.71 1.08 9 8 -3 824.49 5.64 9 8 -1 887.80 6.33 9 8 0 1046.44 7.34 9 8 2 608.75 3.76 9 8 3 1402.47 8.40 9 8 5 439.07 2.12 9 8 6 864.01 4.87 9 8 8 238.22 2.41 9 9 -8 594.55 4.78 9 9 -7 924.57 8.03 9 9 -5 371.05 2.37 9 9 -4 1963.46 16.77 9 9 -2 773.11 6.13 9 9 -1 712.02 5.65 9 9 1 798.63 6.62 9 9 2 626.29 4.24 9 9 4 1026.09 8.75 9 9 5 980.83 8.22 9 9 7 195.14 1.60 9 9 8 161.46 1.79 10 -9 -9 136.06 1.39 10 -8 -8 1178.34 10.43 10 -7 -9 464.45 2.22 10 -7 -8 572.01 2.86 10 -6 -9 759.21 4.84 10 -6 -7 752.43 4.63 10 -6 -6 1134.75 9.69 10 -5 -8 1010.15 5.92 10 -5 -7 1096.45 6.79 10 -5 -5 167.52 1.77 10 -4 -9 274.41 1.32 10 -4 -8 320.03 1.56 10 -4 -6 564.56 3.92 10 -4 -5 907.15 6.95 10 -3 -9 760.63 4.76 10 -3 -7 912.08 6.35 10 -3 -6 652.04 4.92 10 -3 -4 411.77 2.42 10 -3 -3 581.99 5.89 10 -2 -8 692.59 4.17 10 -2 -7 349.41 1.85 10 -2 -5 797.62 6.05 10 -2 -4 770.52 5.64 10 -2 -2 291.47 2.52 10 -1 -9 700.00 4.28 10 -1 -8 1127.74 7.75 10 -1 -6 799.93 5.54 10 -1 -5 833.19 6.29 10 -1 -3 464.35 3.39 10 -1 -2 397.40 2.52 10 0 -10 275.05 2.17 10 0 -9 202.07 1.06 10 0 -7 595.79 4.30 10 0 -6 116.45 0.98 10 0 -4 535.88 4.07 10 0 -3 591.02 4.59 10 0 -1 374.25 2.50 10 0 0 683.76 8.07 10 1 -10 431.84 2.04 10 1 -8 193.56 1.18 10 1 -7 1089.50 7.90 10 1 -5 153.81 0.98 10 1 -4 685.50 5.00 10 1 -2 634.46 4.90 10 1 -1 396.80 2.52 10 1 1 258.16 2.21 10 2 -9 299.64 1.42 10 2 -8 324.39 1.50 10 2 -6 46.48 1.22 10 2 -5 782.52 5.86 10 2 -3 420.07 2.51 10 2 -2 161.37 1.02 10 2 0 578.18 4.11 10 2 1 28.11 1.54 10 3 -10 478.84 2.42 10 3 -9 560.23 3.22 ***** 9347 systematic absences omitted from printed list ***** Distributions of Observed Intensity Magnitudes ---------------------------------------------- Tables below give percentage of terms for which I.le.Z where Z is defined as I/Mn(I) for the range of 4*((Sintheta/Lamda)**2) Also the 2nd, 3rd & 4th moments of I, Mn(I**k)/Mn(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 60 25.0 36.7 43.3 53.3 58.3 63.3 65.0 70.0 70.0 70.0 3.58 20.35 143.30 2 103 11.7 26.2 37.9 44.7 52.4 55.3 58.3 63.1 66.0 70.9 2.80 12.82 76.02 3 132 13.6 26.5 34.8 41.7 46.2 50.8 56.1 59.1 62.9 64.4 2.40 8.38 35.18 4 156 16.0 25.6 33.3 38.5 46.2 53.8 61.5 65.4 71.2 73.7 3.07 17.14 118.81 5 174 13.2 21.3 32.8 39.7 48.3 51.1 56.3 59.8 64.4 68.4 2.77 13.50 85.92 6 192 11.5 21.9 28.6 34.9 41.1 49.5 51.0 52.6 56.2 59.9 2.11 7.29 36.89 7 213 9.9 19.2 28.2 39.4 46.0 51.2 53.5 57.7 59.2 64.3 2.60 11.77 69.31 8 221 14.5 21.3 30.3 38.0 43.9 48.9 53.4 59.3 64.3 69.2 2.49 10.60 60.62 9 241 10.8 22.4 30.7 39.8 44.8 48.5 51.9 55.6 61.4 64.7 2.30 8.82 47.31 10 248 9.7 17.7 24.2 29.4 38.3 45.6 51.6 55.2 59.3 63.3 2.05 6.48 26.73 11 269 13.4 25.7 30.5 37.9 43.9 48.7 55.0 59.5 63.6 65.8 2.35 8.65 40.68 12 272 10.7 17.3 25.4 34.9 43.4 51.5 57.0 61.8 64.3 68.8 2.65 18.28 222.42 13 294 11.2 18.7 28.6 37.4 44.2 46.6 51.0 58.5 62.2 65.3 2.09 6.48 25.60 14 298 12.4 22.5 29.9 38.3 45.0 51.0 55.4 60.7 64.8 67.1 2.39 9.04 44.43 15 319 11.0 17.9 27.6 35.7 41.7 46.7 51.7 56.7 60.5 63.9 2.38 10.45 67.20 16 315 14.0 22.5 31.4 37.1 42.9 48.6 54.6 61.9 65.1 69.2 2.59 10.87 56.62 17 328 12.5 22.0 28.7 37.5 44.2 49.1 51.5 55.8 58.8 63.4 2.09 6.41 25.42 18 341 12.0 19.4 29.0 35.5 42.8 47.8 52.2 57.5 61.9 65.7 2.17 7.08 29.01 19 363 11.3 20.1 27.3 33.3 41.6 46.3 51.2 57.3 60.6 64.5 2.89 26.42 441.60 20 348 13.2 19.5 27.9 35.1 40.5 45.7 54.0 60.1 63.8 67.2 2.31 8.76 45.95 21 368 11.7 21.7 29.1 35.6 44.0 48.4 54.9 57.6 60.9 65.2 2.40 9.64 51.92 22 382 11.8 19.6 27.2 35.6 43.2 49.7 55.0 58.4 62.8 65.2 2.33 8.39 37.64 23 389 10.5 18.0 24.7 30.6 37.0 41.9 47.6 53.0 59.1 62.7 2.04 7.10 39.79 24 384 10.7 20.1 29.7 37.5 42.4 46.6 50.5 55.7 60.9 65.6 2.24 8.04 38.83 25 401 12.0 20.9 26.7 32.4 38.7 43.4 50.6 54.4 59.1 63.1 1.99 5.65 20.16 26 418 12.4 23.0 33.5 40.9 45.9 53.1 56.7 61.0 62.9 67.0 2.73 14.32 113.28 27 417 11.8 23.3 29.7 37.9 44.4 50.6 56.4 61.2 65.0 67.6 2.34 8.38 37.88 28 427 10.8 19.9 26.9 34.2 40.3 48.0 53.2 58.1 62.8 66.0 2.30 8.58 42.04 29 421 11.4 20.7 31.4 38.7 43.7 50.4 55.8 60.1 64.4 66.7 2.75 16.10 148.09 30 463 12.3 21.2 30.0 35.6 40.4 46.9 53.1 57.9 60.5 65.2 2.60 13.68 109.13 31 440 14.3 21.8 29.5 38.2 45.5 51.1 55.5 61.4 64.1 67.3 2.80 15.18 115.99 32 449 12.9 22.5 31.0 37.6 44.3 49.7 53.7 58.8 62.1 64.8 2.63 14.14 124.15 33 475 14.1 21.9 32.6 40.0 47.6 52.6 58.9 64.0 65.7 70.1 2.64 11.37 61.93 34 466 11.2 21.5 28.5 37.6 43.6 49.6 54.1 59.7 62.4 66.3 3.38 34.66 609.82 35 479 13.6 25.1 33.6 41.5 47.4 52.4 56.6 60.3 64.1 67.8 2.89 17.22 165.68 36 485 10.3 19.2 27.2 34.8 42.1 48.5 54.4 59.0 64.7 67.8 2.84 18.54 196.81 37 481 10.6 19.8 28.5 36.8 42.2 48.2 53.4 57.8 62.2 66.7 2.27 8.57 45.02 38 489 10.4 19.8 28.2 36.6 43.1 50.1 54.2 57.3 62.6 66.5 2.48 10.60 60.92 39 525 12.2 23.0 31.0 37.5 45.7 51.4 58.1 60.4 64.2 66.7 2.69 12.94 85.33 40 489 12.5 21.7 31.1 38.4 44.2 50.7 55.4 59.9 63.8 67.1 2.69 14.37 121.16 41 522 13.4 25.3 35.1 41.8 47.9 55.0 58.6 63.8 68.0 72.0 3.70 35.85 547.22 Totals of Distributions : 14257 12.1 21.4 29.7 37.2 43.6 49.4 54.4 59.0 62.9 66.5 2.56 13.27 121.77 (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 ----- ---- ---- ------- ------- ------- 1 16 31.2 31.2 31.2 43.8 43.8 56.2 56.2 56.2 56.2 62.5 1.83 4.03 9.86 2 13 0.0 23.1 38.5 46.2 46.2 46.2 61.5 61.5 61.5 61.5 2.03 5.17 14.41 3 14 0.0 28.6 35.7 50.0 50.0 57.1 57.1 64.3 64.3 71.4 2.10 6.31 22.46 4 11 0.0 0.0 0.0 9.1 18.2 18.2 27.3 27.3 27.3 27.3 1.32 2.11 3.95 5 14 14.3 14.3 14.3 14.3 21.4 21.4 28.6 42.9 42.9 64.3 1.65 3.55 8.84 6 13 23.1 23.1 30.8 38.5 46.2 46.2 53.8 69.2 69.2 69.2 2.39 8.65 37.04 7 13 15.4 30.8 38.5 46.2 61.5 61.5 76.9 84.6 84.6 84.6 3.36 16.45 88.34 8 12 8.3 8.3 8.3 16.7 25.0 33.3 41.7 50.0 50.0 58.3 1.64 3.33 7.52 9 12 16.7 25.0 33.3 33.3 33.3 50.0 50.0 50.0 58.3 66.7 1.79 4.07 10.71 10 10 10.0 10.0 10.0 30.0 40.0 40.0 40.0 70.0 70.0 70.0 1.43 2.45 4.69 11 13 0.0 0.0 23.1 23.1 38.5 46.2 46.2 53.8 53.8 53.8 1.72 3.79 9.32 12 13 7.7 15.4 23.1 23.1 23.1 23.1 23.1 23.1 23.1 23.1 2.54 10.23 47.89 13 14 7.1 28.6 28.6 35.7 35.7 35.7 35.7 35.7 42.9 50.0 1.84 4.36 12.19 14 11 9.1 9.1 9.1 27.3 36.4 45.5 45.5 54.5 54.5 63.6 1.59 3.01 6.15 15 12 8.3 33.3 50.0 50.0 50.0 50.0 50.0 50.0 58.3 58.3 1.90 4.32 10.73 16 12 25.0 33.3 41.7 41.7 41.7 50.0 50.0 50.0 50.0 50.0 1.76 3.47 7.28 17 13 15.4 23.1 23.1 30.8 53.8 61.5 69.2 69.2 76.9 76.9 3.35 16.98 95.95 18 9 0.0 22.2 22.2 55.6 55.6 77.8 77.8 88.9 88.9 88.9 1.52 3.16 7.76 19 15 0.0 26.7 26.7 33.3 53.3 60.0 60.0 60.0 60.0 60.0 1.67 3.37 7.42 20 9 11.1 22.2 33.3 44.4 44.4 55.6 55.6 55.6 55.6 55.6 1.79 3.80 8.78 21 15 20.0 20.0 33.3 40.0 53.3 53.3 53.3 60.0 60.0 66.7 2.90 12.85 66.14 22 14 14.3 28.6 28.6 50.0 71.4 71.4 71.4 78.6 85.7 85.7 2.20 6.85 23.79 23 10 10.0 10.0 60.0 70.0 70.0 70.0 70.0 70.0 70.0 80.0 1.71 3.63 8.21 24 13 23.1 38.5 38.5 46.2 53.8 69.2 69.2 69.2 69.2 69.2 2.12 5.65 16.72 25 9 33.3 33.3 33.3 55.6 66.7 66.7 77.8 77.8 77.8 77.8 1.91 4.59 12.06 26 15 20.0 26.7 33.3 40.0 40.0 40.0 46.7 46.7 46.7 53.3 1.65 3.07 6.18 27 11 9.1 18.2 27.3 36.4 45.5 45.5 54.5 63.6 72.7 72.7 2.03 5.50 16.45 28 13 23.1 38.5 38.5 46.2 61.5 61.5 61.5 76.9 76.9 76.9 3.52 16.95 89.98 29 9 22.2 33.3 44.4 44.4 44.4 44.4 55.6 55.6 66.7 66.7 1.70 3.30 6.76 30 16 12.5 25.0 25.0 25.0 37.5 43.8 50.0 68.8 68.8 81.2 2.15 7.30 30.01 31 9 44.4 44.4 44.4 55.6 55.6 66.7 77.8 77.8 77.8100.0 1.80 3.71 8.06 32 14 14.3 42.9 50.0 64.3 71.4 78.6 78.6 85.7 92.9 92.9 2.95 14.06 76.42 33 11 18.2 27.3 36.4 36.4 45.5 45.5 45.5 54.5 54.5 54.5 1.75 3.50 7.45 34 15 20.0 26.7 40.0 66.7 73.3 80.0 80.0 80.0 86.7 86.7 2.26 7.17 25.52 35 8 12.5 12.5 37.5 37.5 37.5 37.5 37.5 50.0 62.5 75.0 1.70 3.53 7.89 36 16 12.5 18.8 31.2 37.5 56.2 56.2 56.2 56.2 56.2 62.5 2.52 9.94 46.67 37 10 0.0 20.0 60.0 60.0 60.0 60.0 60.0 80.0 80.0 80.0 1.78 4.18 11.13 38 11 18.2 27.3 36.4 54.5 54.5 54.5 63.6 63.6 72.7 72.7 1.92 4.50 11.33 39 15 13.3 26.7 40.0 53.3 66.7 66.7 80.0 86.7 86.7 93.3 1.56 3.12 7.28 40 8 50.0 62.5 62.5 62.5 75.0 75.0 75.0 75.0 87.5 87.5 2.50 7.28 22.39 41 15 26.7 60.0 80.0 80.0 80.0 80.0 80.0 80.0 86.7 86.7 3.40 15.94 80.81 Totals of Distributions : 506 14.8 25.7 34.0 42.5 49.8 53.8 57.3 62.6 65.2 69.0 2.11 6.62 26.28 (averages) $TABLE: Cumulative intensity distribution: $GRAPHS :Cumulative intensity distribution (Acentric and centric) :N:1,2,3,4,5: $$ Z N(Z)Atheor N(Z)Acen N(Z)Ctheor N(Z)Cen $$ $$ 0.0 0.0 0.0 0.0 0.0 0.1 9.5 12.1 24.8 14.8 0.2 18.1 21.4 34.5 25.7 0.3 25.9 29.7 41.6 34.0 0.4 33.0 37.2 47.3 42.5 0.5 39.3 43.6 52.1 49.8 0.6 45.1 49.4 56.1 53.8 0.7 50.3 54.4 59.7 57.3 0.8 55.1 59.0 62.9 62.6 0.9 59.3 62.9 65.7 65.2 1.0 63.2 66.5 68.3 69.0 $$ $TABLE: Amplitude analysis against resolution: $GRAPHS:Mn(F) v. resolution:N:2,9::Mn(F/sd) v. resolution:N:2,12: $$ Range 1/resol^2 Dmax Nref Mn(I) Mn(sd) Mn(I)/Mn(sd) Mn(I/sd) Mn(F) Mn(sd) Mn(F)/Mn(sd) Mn(F/sd) $$ $$ 1 0.0096 10.23 76 428228.62 16731.10 25.59 47.24 532.74 8.62 61.83 94.58 2 0.0185 7.35 116 423640.09 8802.39 48.13 62.31 566.72 5.31 106.79 124.57 3 0.0275 6.03 146 259170.19 4156.84 62.35 66.62 452.00 3.59 125.79 133.20 4 0.0364 5.24 167 217273.47 3230.76 67.25 69.68 412.98 3.07 134.70 139.34 5 0.0454 4.69 188 378534.12 5807.72 65.18 70.49 548.19 4.10 133.61 140.95 6 0.0543 4.29 205 503269.34 7176.49 70.13 75.86 645.67 4.51 143.24 151.70 7 0.0633 3.97 226 545539.94 6969.89 78.27 85.12 662.14 4.10 161.66 170.21 8 0.0723 3.72 233 375849.06 4748.11 79.16 83.16 551.26 3.45 159.56 166.29 9 0.0812 3.51 253 256409.36 3168.56 80.92 82.15 458.78 2.85 160.93 164.27 10 0.0902 3.33 258 218305.67 3009.20 72.55 75.01 433.28 2.95 146.97 149.98 11 0.0991 3.18 282 169218.58 2261.53 74.82 72.49 371.49 2.55 145.48 144.95 12 0.1081 3.04 285 148993.75 2144.78 69.47 70.40 350.39 2.53 138.23 140.77 13 0.1171 2.92 308 106783.74 1482.15 72.05 64.63 298.55 2.32 128.51 129.24 14 0.1260 2.82 309 86579.77 1255.38 68.97 61.40 264.18 2.18 121.37 122.78 15 0.1350 2.72 331 71543.80 1183.11 60.47 55.54 243.71 2.21 110.48 111.06 16 0.1439 2.64 327 64372.97 1141.25 56.41 50.92 225.02 2.29 98.08 101.82 17 0.1529 2.56 341 55234.53 928.66 59.48 51.90 213.32 2.14 99.87 103.76 18 0.1618 2.49 350 47597.08 807.88 58.92 50.84 198.57 2.01 98.87 101.67 19 0.1708 2.42 378 42463.72 760.18 55.86 49.69 187.18 1.98 94.41 99.37 20 0.1798 2.36 357 39982.42 711.35 56.21 48.63 180.86 2.00 90.52 97.26 21 0.1887 2.30 383 39570.38 705.52 56.09 47.04 179.39 1.99 90.26 94.04 22 0.1977 2.25 396 37958.17 688.58 55.13 46.24 175.91 2.04 86.37 92.46 23 0.2066 2.20 399 32468.43 621.21 52.27 44.52 166.68 2.04 81.80 89.03 24 0.2156 2.15 397 27928.25 560.53 49.82 40.72 151.96 2.04 74.41 81.41 25 0.2246 2.11 410 28992.09 572.73 50.62 42.04 156.71 2.05 76.55 84.06 26 0.2335 2.07 433 29516.07 601.57 49.07 39.46 152.59 2.17 70.16 78.89 27 0.2425 2.03 428 26336.03 558.73 47.14 37.94 146.45 2.13 68.84 75.84 28 0.2514 1.99 440 26963.08 580.36 46.46 38.36 148.58 2.19 67.96 76.69 29 0.2604 1.96 430 22759.83 514.31 44.25 35.80 135.10 2.18 61.93 71.59 30 0.2693 1.93 479 18561.40 492.11 37.72 30.68 122.87 2.33 52.69 61.30 31 0.2783 1.90 449 14476.11 426.21 33.96 26.60 106.77 2.43 43.93 53.21 32 0.2873 1.87 463 12800.96 413.10 30.99 24.72 101.08 2.51 40.21 49.46 33 0.2962 1.84 486 10126.40 385.59 26.26 20.79 88.87 2.73 32.50 41.63 34 0.3052 1.81 481 9886.93 382.75 25.83 20.73 88.61 2.65 33.41 41.41 35 0.3141 1.78 487 8461.12 372.69 22.70 18.09 81.09 2.89 28.07 36.22 36 0.3231 1.76 501 7782.40 365.67 21.28 17.27 79.32 2.82 28.12 34.53 37 0.3321 1.74 491 6174.58 339.88 18.17 15.24 71.67 3.02 23.74 30.43 38 0.3410 1.71 500 6193.23 351.50 17.62 14.64 71.11 3.11 22.87 29.27 39 0.3500 1.69 540 5739.23 353.09 16.25 13.08 67.35 3.29 20.45 26.17 40 0.3589 1.67 497 5112.33 346.75 14.74 12.05 63.77 3.45 18.50 24.11 41 0.3679 1.65 537 4594.94 352.74 13.03 10.34 58.72 3.82 15.38 20.66 $$ TOTALS 14763 73673.99 1269.01 58.06 39.82 193.95 2.68 72.34 79.63 Minimum F = 4.845 with SD = 2.344 Maximum F = 2213.220 with SD = 14.991 ANALYSIS OF THE ANISOTROPY OF THE DATA ACCORDING TO THE FALLOFF PROCEDURE. Direction 1 is perpendicular to b* and Direction 3 Direction 2 is along b* Direction 3 is perpendicular to a* and b* $TABLE: FALLOFF analysis. ModG xtal form III Mo-bound : $GRAPHS:Mn(F) v. resolution:A:1,2,3,4,5:: No. reflections v. resolution:A:1,6,7,8,9: $$ 1/resol^2 Mn(F(dir1)) Mn(F(dir2)) Mn(F(dir3)) Mn(F(overall)) Refl.(dir1) Refl.(dir2) Refl.(dir3) Refl.(overall) $$ $$ 0.00613 425.83 0.00 0.00 437.14 16 0 0 42 0.01226 655.20 0.00 0.00 635.52 25 0 0 65 0.01839 608.22 0.00 0.00 552.33 32 0 0 84 0.02453 494.47 0.00 0.00 455.03 39 0 0 97 0.03066 409.46 0.00 0.00 414.46 37 0 0 105 0.03679 427.88 0.00 0.00 425.48 48 0 0 117 0.04292 587.33 0.00 0.00 516.07 55 0 0 130 0.04905 663.70 0.00 0.00 639.48 57 0 0 138 0.05518 553.99 0.00 0.00 643.42 52 0 0 143 0.06132 744.37 0.00 0.00 689.00 57 0 0 146 0.06745 614.41 0.00 0.00 579.57 64 0 0 162 0.07358 478.87 0.00 0.00 536.33 63 0 0 162 0.07971 452.06 0.00 0.00 457.47 68 0 0 166 0.08584 424.21 0.00 0.00 438.77 76 0 0 188 0.09197 400.57 0.00 0.00 418.62 73 0 0 184 0.09810 353.08 0.00 0.00 365.92 72 0 0 194 0.10424 371.03 0.00 0.00 356.21 82 0 0 193 0.11037 335.63 0.00 0.00 336.04 76 0 0 198 0.11650 317.89 0.00 0.00 285.38 86 0 0 211 0.12263 307.12 0.00 0.00 273.95 83 0 0 209 0.12876 248.09 0.00 0.00 250.39 88 0 0 221 0.13489 210.15 0.00 0.00 238.53 91 0 0 223 0.14102 219.86 0.00 0.00 231.47 85 0 0 228 0.14716 207.98 0.00 0.00 217.90 97 0 0 230 0.15329 197.42 0.00 0.00 209.02 87 0 0 233 0.15942 206.39 0.00 0.00 200.25 98 0 0 250 0.16555 190.58 0.00 0.00 184.90 96 0 0 230 0.17168 177.94 0.00 0.00 187.71 104 0 0 262 0.17781 187.43 0.00 0.00 189.75 96 0 0 242 0.18395 186.89 0.00 0.00 175.46 114 0 0 266 0.19008 160.34 0.00 0.00 175.32 96 0 0 251 0.19621 174.40 0.00 0.00 175.79 103 0 0 273 0.20234 164.50 0.00 0.00 169.82 119 0 0 269 0.20847 157.15 0.00 0.00 160.64 94 0 0 279 0.21460 141.89 0.00 0.00 152.31 119 0 0 279 0.22073 154.35 0.00 0.00 157.64 126 0 0 291 0.22687 151.19 0.00 0.00 156.39 92 0 0 271 0.23300 145.47 0.00 0.00 151.07 126 0 0 298 0.23913 137.35 0.00 0.00 143.76 124 0 0 290 0.24526 164.45 0.00 0.00 150.99 101 0 0 294 0.25139 148.99 0.00 0.00 148.88 131 0 0 305 0.25752 138.63 0.00 0.00 139.86 129 0 0 309 0.26365 121.63 0.00 0.00 128.93 112 0 0 300 0.26979 115.64 0.00 0.00 117.70 121 0 0 319 0.27592 102.12 0.00 0.00 106.63 130 0 0 300 0.28205 94.88 0.00 0.00 100.92 130 0 0 323 0.28818 94.96 0.00 0.00 101.78 129 0 0 330 0.29431 80.40 0.00 0.00 87.99 124 0 0 325 0.30044 91.54 0.00 0.00 91.86 135 0 0 315 0.30658 76.53 0.00 0.00 83.44 139 0 0 352 0.31271 79.18 0.00 0.00 80.44 124 0 0 318 0.31884 76.95 0.00 0.00 84.22 125 0 0 332 0.32497 73.63 0.00 0.00 74.86 158 0 0 354 0.33110 68.83 0.00 0.00 71.30 137 0 0 344 0.33723 69.15 0.00 0.00 69.08 125 0 0 343 0.34336 68.08 0.00 0.00 71.65 150 0 0 357 0.34950 65.61 0.00 0.00 67.57 164 0 0 371 0.35563 58.50 0.00 0.00 61.95 109 0 0 330 0.36176 60.55 0.00 0.00 65.09 144 0 0 356 0.36789 49.19 0.00 0.00 56.10 154 0 0 366 $$ number A-AX reflections less than 30.0 degrees from dir1 5887 number B-AX reflections less than 30.0 degrees from dir2 0 number C-AX reflections less than 30.0 degrees from dir3 0 number overall reflections 14763 TRUNCATE: Normal termination Times: User: 8.6s System: 0.1s Elapsed: 0:17 1########################################################## ########################################################## ########################################################## ### CCP PROGRAM SUITE: REINDEX VERSION 3.5: 18/02/99## ########################################################## User: dave Run date: 9/28/99 Run time:11:51:13 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--- reindex h-k, k-l, h+k+l Data line--- end Reflections will be reindexed, and unit cell recalculated Reindexing transformation: h' = ( h k l ) ( 1.00000 0.00000 1.00000 ) ( -1.00000 1.00000 1.00000 ) ( 0.00000 -1.00000 1.00000 ) (Q)QOPEN allocated # 1 User: dave Logical Name: HKLIN Status: READONLY Filename: modgx3mo_trun.mtz HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1 * Title: ModG xtal form III Mo-bound. * Number of Columns = 18 * Number of Reflections = 14263 * Missing value set to NaN in input mtz file * Column Labels : H K L F SIGF DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) ISYM * Column Types : H H H F Q D Q G L G L J Q K M K M Y * Cell Dimensions : 56.646 56.646 56.646 92.678 92.678 92.678 * Resolution Range : 0.00066 0.36789 ( 38.925 - 1.649 A ) * There is no sort order recorded in the MTZ header * Space group = R32 (number 155) * Input Program Labels : H K L M/ISYM * Input File Labels : H K L F SIGF 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 0 Column pairs- F+ F-: 8 10 Column pairs- F+ F-: 10 8 Column pairs - SIGs: 9 11 Column pairs - SIGs: 11 9 Column pairs - SIGs: 15 17 Column pairs - SIGs: 17 15 Column pairs - I+ I-: 14 16 Column pairs - I+ I-: 16 14 Anomalous difference values will be negated if hand of indices hkl is changed in reducing to asymmetric unit Anomalous pairs will be swapped if hand of indices hkl is changed in reducing to asymmetric unit Input symmetry: Reciprocal space symmetry Space group: R32 (155) Point group: 321 Laue group: 3barm Asymmetric unit: [321] hkl:h>=0, k>=0 with k<=h for all l. If h = k l>=0 Original indices for reflection hkl with symmetry number ISYM Bijvoet positive ISYM ISYM ISYM ISYM 1 +h,+k,+l 5 +k,-h-k,+l 9 +h,-h-k,-l ISYM 3 -h-k,+h,+l 7 +k,+h,-l 11 -h-k,+k,-l Bijvoet negative ISYM ISYM ISYM ISYM 2 -h,-k,-l 6 -k,+h+k,-l 10 -h,+h+k,+l ISYM 4 +h+k,-h,-l 8 -k,-h,+l 12 +h+k,-k,+l Reflection indices will be reduced to the asymmetric unit (Q)QOPEN allocated # 2 User: dave Logical Name: HKLOUT Status: UNKNOWN Filename: modgx3mo_trun_reindex.mtz New unit cell determined from reindexing: 81.96 81.96 93.42 90.00 90.00 120.00 HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX 1 * Title: ModG xtal form III Mo-bound. * Number of Columns = 18 * Number of Reflections = 14263 * Missing value set to NaN in input mtz file * Missing value set to NaN in output mtz file * Column Labels : H K L F SIGF DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) ISYM * Column Types : H H H F Q D Q G L G L J Q K M K M Y * Cell Dimensions : 81.960 81.960 93.417 90.000 90.000 120.000 * Resolution Range : 0.00066 0.36789 ( 39.018 - 1.649 A ) * There is no sort order recorded in the MTZ header * Space group = R32 (number 155) Number of reflections written to output file: 14263 REINDEX: ** Normal termination Times: User: 0.7s System: 0.1s Elapsed: 0:02