1########################################################## ########################################################## ########################################################## ### CCP PROGRAM SUITE: TRUNCATE VERSION 3.5: 23/02/99## ########################################################## User: laure Run date: 3/15/00 Run time:18:02:10 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 Mo MDG090699-8 ID14-2 data (16/06/99) Data line--- RSCALE 4.5 1.65 Data line--- NRES 300 Data line--- WILSON Error: Key_Word line NOT Understood:- WILSON Data line--- TRUNCATE YES Data line--- ANOM OFF (Q)QOPEN allocated # 1 User: laure Logical Name: HKLIN Status: READONLY Filename: modgx3.mtz HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1 * Title: ModG Mo MDG090699-8 ID14-2 data (16/06/99). * Number of Columns = 9 * Number of Reflections = 29360 * 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 : 78.313 78.313 78.313 63.129 63.129 63.129 * Resolution Range : 0.00060 0.36644 ( 40.825 - 1.652 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: 78.31 78.31 78.31 63.13 63.13 63.13 * 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: laure Logical Name: HKLOUT Status: UNKNOWN Filename: modgx3_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 47 0 to 47 -47 to 47 Resolution limits in As = 40.82 1.65 as 4sinsq/lsq = 0.00060 0.36644 Resolution limits used for scaling in As = 4.50 1.65 as 4sinsq/lsq = 0.04938 0.36644 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 1500 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216 N 360 7 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529 O 450 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 H 2400 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 = 84780 unit cell volume = 363182.3 F000 = 315360.0 fraction of unit cell occupied by atoms = 2.334 ===== 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) $$ 1 555 323 1798100. 0.0041 15.70 177544 -2.31527 305068 -1.77395 2 780 476 1726564. 0.0099 10.04 283772 -1.80572 465005 -1.31184 3 1035 671 1652414. 0.0159 7.92 204810 -2.08791 315914 -1.65452 4 1137 699 1586264. 0.0221 6.73 133043 -2.47846 216410 -1.99196 5 1281 831 1523709. 0.0280 5.97 107415 -2.65220 165582 -2.21943 6 1401 899 1463618. 0.0341 5.42 113713 -2.55499 177210 -2.11133 7 1545 969 1407800. 0.0402 4.99 187775 -2.01454 299393 -1.54803 8 1659 999 1353047. 0.0464 4.64 251536 -1.68253 417716 -1.17531 9 1713 1103 1304442. 0.0525 4.36 288468 -1.50894 448002 -1.06873 10 1803 1155 1257485. 0.0586 4.13 277626 -1.51059 433386 -1.06524 11 1896 1224 1213204. 0.0647 3.93 207372 -1.76650 321223 -1.32888 12 1977 1205 1170214. 0.0708 3.76 179892 -1.87259 295142 -1.37749 13 2046 1344 1129249. 0.0769 3.61 122879 -2.21810 187062 -1.79787 14 2067 1323 1093236. 0.0828 3.47 114078 -2.26001 178231 -1.81382 15 2289 1455 1056489. 0.0890 3.35 104311 -2.31533 164102 -1.86222 16 2274 1440 1023381. 0.0952 3.24 83044 -2.51149 131141 -2.05460 17 2319 1463 990161. 0.1013 3.14 80868 -2.50505 128183 -2.04441 18 2388 1566 959703. 0.1073 3.05 64520 -2.69965 98386 -2.27772 19 2463 1575 930757. 0.1133 2.97 50000 -2.92397 78191 -2.47684 20 2562 1668 902724. 0.1195 2.89 46422 -2.96765 71302 -2.53849 21 2595 1611 875747. 0.1256 2.82 40063 -3.08463 64533 -2.60790 22 2622 1730 850487. 0.1317 2.76 33204 -3.24315 50324 -2.82733 23 2769 1767 826681. 0.1378 2.69 33398 -3.20894 52336 -2.75973 24 2718 1710 803308. 0.1439 2.64 31689 -3.23277 50369 -2.76937 25 2805 1785 781182. 0.1499 2.58 25961 -3.40423 40795 -2.95224 26 2970 1920 760055. 0.1561 2.53 24452 -3.43669 37824 -3.00046 27 2856 1896 739779. 0.1622 2.48 22096 -3.51093 33285 -3.10126 28 2997 1835 720464. 0.1683 2.44 21756 -3.49999 35533 -3.00943 29 2994 1968 701877. 0.1743 2.39 21569 -3.48249 32814 -3.06290 30 3165 2007 684311. 0.1805 2.35 18912 -3.58863 29824 -3.13311 31 3012 1908 667414. 0.1866 2.32 19700 -3.52278 31099 -3.06623 32 3291 2073 650719. 0.1926 2.28 19643 -3.50037 31184 -3.03817 33 3156 2046 634982. 0.1988 2.24 17500 -3.59140 26994 -3.15798 34 3330 2252 620311. 0.2048 2.21 16120 -3.65015 23837 -3.25900 35 3327 2073 605579. 0.2110 2.18 14991 -3.69873 24060 -3.22565 36 3354 2184 591672. 0.2171 2.15 15716 -3.62828 24135 -3.19928 37 3414 2124 578344. 0.2232 2.12 14151 -3.71037 22746 -3.23578 38 3495 2217 565644. 0.2293 2.09 15929 -3.56983 25111 -3.11465 39 3432 2262 553188. 0.2354 2.06 13296 -3.72825 20173 -3.31136 40 3552 2148 541189. 0.2414 2.04 14332 -3.63126 23700 -3.12828 41 3573 2561 529546. 0.2475 2.01 14583 -3.59218 20345 -3.25918 42 3642 2184 518475. 0.2536 1.99 12695 -3.70966 21170 -3.19829 43 3684 2358 507724. 0.2597 1.96 10386 -3.88948 16226 -3.44330 44 3831 2607 497334. 0.2659 1.94 9328 -3.97624 13708 -3.59131 45 3618 2178 487571. 0.2720 1.92 7653 -4.15431 12713 -3.64680 46 3870 2520 477939. 0.2780 1.90 6387 -4.31522 9809 -3.88623 47 3759 2475 468593. 0.2841 1.88 7043 -4.19764 10698 -3.77972 48 4044 2550 459567. 0.2903 1.86 4916 -4.53781 7796 -4.07667 49 3774 2396 450898. 0.2964 1.84 5522 -4.40248 8698 -3.94815 50 3999 2625 442532. 0.3025 1.82 4896 -4.50418 7458 -4.08321 51 3942 2502 434383. 0.3085 1.80 4149 -4.65113 6536 -4.19653 52 4098 2694 426381. 0.3147 1.78 4635 -4.52167 7051 -4.10220 53 4131 2595 418949. 0.3208 1.77 3825 -4.69625 6089 -4.23131 54 3978 2514 411588. 0.3269 1.75 3190 -4.85991 5048 -4.40100 55 4218 2682 404423. 0.3329 1.73 3035 -4.89232 4773 -4.43952 56 4053 2733 397498. 0.3390 1.72 3457 -4.74481 5127 -4.35075 57 4266 2750 390779. 0.3451 1.70 3157 -4.81866 4897 -4.37958 58 4332 2700 384310. 0.3512 1.69 2382 -5.08371 3821 -4.61094 59 4104 2682 377990. 0.3573 1.67 2945 -4.85479 4506 -4.42939 60 4101 2871 371898. 0.3631 1.66 2207 -5.12715 3152 -4.77058 $$ A total of 29360 reflections were included in the Wilson plot 1 1 | -15+ * * | | * | | * * | * | -20+ * | * | | * * | * * | | * -25+ * ** | | * * | | | | * * l -30+ o | * g | * ( | * * F | P | * s | * * q -35+ * * * * * / | * * * * * M | * * * * n | * ( | f | * f -40+ * ) | ) | | * * | | * * | * 1 -45+ * 0 | * * * | * * | * 1 | * | * * * | * -50+ | * | * | | +---+--------------+--------------+--------------+--------------+---------------+--------------+--------------+---------- 0 5 10 15 20 25 30 35 4*sinsq/lamdbasq *10**2 WILSON PLOT (observed reflections only) WILSON PLOT for Ranges 9 - 60 Resolution range: 4.3633 1.6596 LSQ Line Gradient = -19.523071 Uncertainty in Gradient = 0.7308E+00 X Intercept = -0.1557E+01 Uncertainty in Intercept = 0.8300E-01 For a wilson plot B = - gradient SCALE = exp( - intercept). Least squares straight line gives: B = 19.523 SCALE = 4.74546 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 0.00670 12.22 58237.1 2578.9 94 56 2 0.00670 0.01279 8.84 93868.6 2155.4 131 81 3 0.01279 0.01889 7.28 68072.7 1228.8 173 113 4 0.01889 0.02499 6.33 44231.1 662.6 190 117 5 0.02499 0.03109 5.67 35721.4 522.1 214 139 6 0.03109 0.03718 5.19 37823.4 540.9 234 151 7 0.03718 0.04328 4.81 62470.3 913.7 258 162 8 0.04328 0.04938 4.50 83694.0 1218.3 277 167 9 0.04938 0.05548 4.25 95988.1 1248.2 286 185 10 0.05548 0.06157 4.03 92388.4 1183.0 301 193 11 0.06157 0.06767 3.84 69124.0 864.2 316 204 12 0.06767 0.07377 3.68 59873.1 730.7 330 202 13 0.07377 0.07987 3.54 40959.8 500.7 341 224 14 0.07987 0.08596 3.41 37970.9 568.3 345 221 15 0.08596 0.09206 3.30 34724.9 488.2 382 243 16 0.09206 0.09816 3.19 27681.4 392.1 379 240 17 0.09816 0.10425 3.10 26921.0 409.6 387 245 18 0.10425 0.11035 3.01 21506.5 316.1 398 261 19 0.11035 0.11645 2.93 16646.6 249.7 411 263 20 0.11645 0.12255 2.86 15473.8 239.4 427 278 21 0.12255 0.12864 2.79 13338.9 213.4 433 269 22 0.12864 0.13474 2.72 11067.9 216.3 437 289 23 0.13474 0.14084 2.66 11120.5 219.5 462 295 24 0.14084 0.14694 2.61 10563.0 201.2 453 285 25 0.14694 0.15303 2.56 8644.3 166.4 468 298 26 0.15303 0.15913 2.51 8150.6 158.8 495 320 27 0.15913 0.16523 2.46 7365.5 151.5 476 316 28 0.16523 0.17133 2.42 7244.8 152.0 500 307 29 0.17133 0.17742 2.37 7189.7 154.8 499 328 30 0.17742 0.18352 2.33 6298.0 138.7 528 335 31 0.18352 0.18962 2.30 6566.7 140.0 502 318 32 0.18962 0.19571 2.26 6541.6 142.9 549 346 33 0.19571 0.20181 2.23 5833.3 136.1 526 341 34 0.20181 0.20791 2.19 5373.4 133.6 555 376 35 0.20791 0.21401 2.16 4992.5 126.6 555 346 36 0.21401 0.22010 2.13 5238.7 136.3 559 364 37 0.22010 0.22620 2.10 4717.1 125.7 569 354 38 0.22620 0.23230 2.07 5305.1 143.1 583 370 39 0.23230 0.23840 2.05 4431.9 123.9 572 377 40 0.23840 0.24449 2.02 4777.4 130.3 592 358 41 0.24449 0.25059 2.00 4856.8 136.0 596 428 42 0.25059 0.25669 1.97 4231.8 125.2 607 364 43 0.25669 0.26279 1.95 3462.0 116.0 614 393 44 0.26279 0.26888 1.93 3106.9 113.6 639 435 45 0.26888 0.27498 1.91 2551.1 103.0 603 363 46 0.27498 0.28108 1.89 2129.0 99.6 645 420 47 0.28108 0.28717 1.87 2345.9 105.3 627 413 48 0.28717 0.29327 1.85 1638.6 94.3 674 425 49 0.29327 0.29937 1.83 1840.7 100.9 629 400 50 0.29937 0.30547 1.81 1630.6 94.9 667 438 51 0.30547 0.31156 1.79 1382.9 90.9 657 417 52 0.31156 0.31766 1.77 1545.0 99.3 683 449 53 0.31766 0.32376 1.76 1274.0 93.4 689 433 54 0.32376 0.32986 1.74 1063.4 86.9 663 419 55 0.32986 0.33595 1.73 1011.6 88.7 703 447 56 0.33595 0.34205 1.71 1151.5 95.0 676 456 57 0.34205 0.34815 1.69 1052.2 94.6 711 459 58 0.34815 0.35425 1.68 793.8 86.2 722 450 59 0.35425 0.36034 1.67 981.6 97.8 684 447 60 0.36034 0.36644 1.65 735.0 86.2 684 479 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 12.22 94 28.1 24.1 26.0 26.1 28.3 23.9 25.9 26.2 26.2 25.9 23.1 29.8 47.7 3.5 23.5 27.2 2 0.00670 8.84 131 35.0 35.7 36.1 34.6 37.1 33.6 33.5 37.5 35.5 35.1 33.0 38.0 60.2 10.0 31.7 36.8 3 0.01279 7.28 173 41.7 36.9 39.4 39.4 39.8 38.9 39.7 39.0 39.3 39.4 39.1 39.6 70.6 8.4 39.3 39.4 4 0.01889 6.33 190 39.6 40.5 40.8 39.3 41.4 38.9 37.3 43.2 40.2 39.9 37.9 42.5 71.8 9.6 35.6 41.8 5 0.02499 5.67 214 44.5 40.1 41.2 43.0 41.6 42.7 41.5 42.8 39.8 44.5 38.9 46.0 75.5 8.8 36.4 44.4 6 0.03109 5.19 234 40.3 45.6 40.2 45.3 41.8 43.5 43.2 42.1 43.6 41.8 43.9 41.3 75.8 10.0 45.4 41.7 7 0.03718 4.81 258 48.0 45.4 48.6 44.8 46.6 46.7 44.6 48.9 45.8 47.6 43.0 50.7 75.6 16.7 40.8 49.1 8 0.04328 4.50 277 47.3 46.6 46.1 47.9 46.8 47.1 45.0 49.0 47.3 46.7 45.0 49.1 74.7 18.2 43.4 48.2 9 0.04938 4.25 286 54.0 52.8 53.8 53.0 55.3 51.4 52.7 54.2 51.6 55.2 51.6 55.2 85.8 19.6 49.4 54.9 10 0.05548 4.03 301 51.8 50.7 50.9 51.7 50.7 51.9 49.8 52.7 50.9 51.7 48.6 54.5 87.1 18.8 46.9 52.9 11 0.06157 3.84 316 52.9 54.8 54.7 53.1 54.8 53.1 51.2 56.9 54.7 53.1 50.6 57.2 88.6 16.9 48.9 55.7 12 0.06767 3.68 330 54.6 54.7 53.6 55.7 54.6 54.7 53.4 56.0 53.5 55.8 54.1 55.3 88.8 18.8 51.7 55.7 13 0.07377 3.54 341 52.3 52.8 55.7 49.4 53.5 51.5 54.1 51.0 53.7 51.3 51.4 53.7 89.1 18.7 54.0 52.0 14 0.07987 3.41 345 47.4 44.2 44.6 47.1 45.1 46.6 43.1 49.0 44.6 47.1 47.5 44.0 74.4 16.5 43.6 46.7 15 0.08596 3.30 382 46.1 42.4 43.6 44.7 44.1 44.2 43.5 44.9 43.7 44.7 42.6 45.9 73.6 14.7 41.5 45.2 16 0.09206 3.19 379 43.1 43.2 42.0 44.4 43.7 42.6 42.1 44.2 43.4 42.9 42.8 43.6 74.8 12.3 42.0 43.6 17 0.09816 3.10 387 42.0 41.5 43.2 40.4 41.9 41.7 42.3 41.2 41.8 41.7 41.4 42.2 72.9 10.2 41.9 41.7 18 0.10425 3.01 398 39.4 38.1 38.3 39.1 39.7 37.8 37.6 39.8 37.0 40.4 35.9 41.6 69.1 8.9 33.5 40.6 19 0.11035 2.93 411 36.9 37.4 35.5 38.9 36.3 38.0 35.0 39.3 36.8 37.4 38.0 36.2 64.7 8.4 35.6 37.6 20 0.11645 2.86 427 35.6 35.5 35.5 35.7 35.7 35.4 34.9 36.3 34.9 36.3 33.7 37.5 64.6 7.2 32.5 36.7 21 0.12255 2.79 433 36.6 34.7 35.7 35.6 34.6 36.6 34.5 36.8 35.8 35.4 35.1 36.3 62.7 7.1 34.1 36.2 22 0.12864 2.72 437 29.6 29.0 29.0 29.7 30.6 28.0 29.4 29.3 29.7 28.9 30.8 27.8 53.2 6.0 31.2 28.7 23 0.13474 2.66 462 30.2 28.3 30.3 28.2 28.8 29.7 28.4 30.1 28.3 30.2 27.8 30.8 52.5 6.2 26.3 30.4 24 0.14084 2.61 453 28.4 29.8 29.7 28.6 30.4 28.0 28.8 29.5 30.3 28.1 27.8 30.5 52.2 5.6 28.5 29.4 25 0.14694 2.56 468 30.0 28.5 28.1 30.5 28.4 30.2 28.3 30.3 29.3 29.3 29.7 28.9 52.3 6.5 28.7 29.5 26 0.15303 2.51 495 28.8 28.7 30.1 27.3 27.7 29.7 27.3 30.2 29.1 28.3 28.0 29.5 52.2 4.9 27.1 29.4 27 0.15913 2.46 476 27.7 28.1 27.3 28.5 28.3 27.4 28.7 27.1 27.3 28.4 26.2 29.6 52.0 5.2 26.4 28.4 28 0.16523 2.42 500 28.5 26.7 27.0 28.2 28.3 27.0 26.6 28.7 28.6 26.7 27.7 27.6 48.5 4.4 27.5 27.6 29 0.17133 2.37 499 25.4 26.5 26.5 25.4 26.2 25.6 26.9 24.9 24.4 27.6 26.4 25.5 48.8 4.7 25.7 26.0 30 0.17742 2.33 528 26.1 25.5 26.4 25.2 26.6 25.1 24.7 27.0 26.5 25.1 23.6 28.2 47.8 4.6 23.4 26.8 31 0.18352 2.30 502 26.6 26.3 26.0 27.0 25.6 27.4 27.3 25.7 27.0 26.0 25.9 27.1 47.1 4.9 27.2 26.2 32 0.18962 2.26 549 25.9 25.1 25.2 25.8 26.2 24.9 25.0 26.1 25.3 25.7 26.0 25.0 47.0 4.3 25.3 25.6 33 0.19571 2.23 526 24.3 24.6 26.6 22.3 24.4 24.5 25.2 23.7 25.5 23.2 25.3 23.6 44.7 4.5 27.0 23.5 34 0.20181 2.19 555 23.8 23.6 23.4 24.0 24.4 23.0 22.8 24.7 23.7 23.7 21.5 26.1 42.9 4.4 20.7 24.8 35 0.20791 2.16 555 22.7 23.5 22.3 23.8 23.5 22.6 23.6 22.5 22.7 23.4 22.6 23.5 40.2 4.6 22.8 23.2 36 0.21401 2.13 559 23.8 20.7 22.1 22.5 22.6 22.1 21.5 23.2 22.6 22.0 23.3 21.2 39.8 4.6 22.8 22.1 37 0.22010 2.10 569 21.5 21.6 21.9 21.2 21.7 21.5 21.6 21.5 21.4 21.8 21.3 21.8 40.6 4.1 21.2 21.7 38 0.22620 2.07 583 20.9 20.8 20.2 21.4 19.9 21.8 20.2 21.5 20.8 20.9 20.6 21.1 37.6 3.8 19.9 21.1 39 0.23230 2.05 572 20.3 20.3 19.7 20.9 20.0 20.5 19.1 21.6 19.9 20.7 20.3 20.3 36.9 4.0 18.7 20.9 40 0.23840 2.02 592 20.4 22.0 22.6 19.8 21.0 21.4 21.4 21.0 22.2 20.1 21.2 21.2 38.8 3.2 22.5 20.7 41 0.24449 2.00 596 21.3 19.8 20.7 20.4 21.1 20.0 20.0 21.0 20.6 20.4 20.2 20.9 37.3 3.3 19.8 20.8 42 0.25059 1.97 607 19.2 19.4 19.6 19.0 19.4 19.2 20.5 18.1 19.2 19.4 18.8 19.8 36.3 2.8 19.8 19.1 43 0.25669 1.95 614 17.6 17.1 17.1 17.6 16.8 17.9 15.8 19.0 18.2 16.5 16.8 18.0 33.1 2.1 16.1 17.8 44 0.26279 1.93 639 15.7 16.7 16.0 16.3 15.8 16.6 15.5 16.9 15.0 17.5 15.8 16.6 29.4 1.9 14.0 17.0 45 0.26888 1.91 603 13.6 13.6 14.2 13.0 12.9 14.3 13.0 14.2 14.3 12.9 13.5 13.8 26.5 1.4 13.6 13.6 46 0.27498 1.89 645 12.3 12.2 11.6 12.8 12.4 12.1 11.5 13.0 12.0 12.5 11.7 12.8 23.9 1.1 10.6 12.8 47 0.28108 1.87 627 13.2 12.4 12.4 13.2 12.6 13.0 13.0 12.6 12.7 12.9 12.8 12.8 24.1 0.9 12.9 12.8 48 0.28717 1.85 674 10.6 9.8 10.1 10.3 10.5 10.0 9.9 10.5 10.0 10.4 10.6 9.8 20.0 0.8 10.1 10.3 49 0.29327 1.83 629 11.0 10.2 10.5 10.7 10.6 10.6 10.7 10.5 10.1 11.1 11.1 10.1 20.3 0.9 10.7 10.6 50 0.29937 1.81 667 9.9 10.3 10.2 10.1 10.3 10.0 10.2 10.1 10.6 9.6 9.7 10.6 19.3 0.8 10.2 10.1 51 0.30547 1.79 657 9.0 9.0 8.8 9.2 8.7 9.3 8.3 9.8 8.9 9.1 8.1 10.0 17.3 0.8 7.3 9.6 52 0.31156 1.77 683 8.6 9.3 8.9 9.0 8.8 9.1 9.1 8.8 8.9 9.0 8.8 9.1 17.5 0.9 8.9 8.9 53 0.31766 1.76 689 8.6 8.5 8.7 8.4 8.5 8.6 8.4 8.7 8.3 8.9 8.7 8.4 15.7 0.7 8.3 8.7 54 0.32376 1.74 663 7.5 7.8 8.0 7.3 7.9 7.4 7.7 7.6 8.0 7.3 7.7 7.5 14.5 0.7 8.2 7.4 55 0.32986 1.73 703 7.5 6.7 7.4 6.7 7.3 6.8 7.1 7.0 7.4 6.7 7.1 7.0 13.9 0.8 7.5 6.9 56 0.33595 1.71 676 7.7 7.1 6.7 8.0 7.2 7.6 6.9 7.9 6.9 7.8 7.2 7.6 14.0 0.5 6.2 7.8 57 0.34205 1.69 711 6.7 6.5 7.1 6.1 6.8 6.4 6.8 6.3 7.0 6.1 6.8 6.4 12.4 0.5 7.5 6.3 58 0.34815 1.68 722 5.6 5.5 5.2 5.9 5.8 5.3 5.6 5.5 5.0 6.2 5.5 5.6 11.1 0.4 5.0 5.8 59 0.35425 1.67 684 5.7 6.0 5.9 5.7 5.8 5.9 5.7 6.0 5.9 5.8 5.7 6.0 11.3 0.4 5.6 5.9 60 0.36034 1.65 684 5.2 5.6 5.1 5.7 5.4 5.3 5.5 5.3 5.1 5.7 5.2 5.6 9.9 0.7 5.0 5.5 Totals: 29360 22.7 22.4 22.6 22.6 22.6 22.5 22.2 22.9 22.5 22.6 22.2 22.9 40.3 4.8 21.8 22.8 Amplitudes will be scaled by 2.178 from sqrt(I) HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX 1 * Title: ModG Mo MDG090699-8 ID14-2 data (16/06/99) * Number of Columns = 18 * Number of Reflections = 28852 * 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 : 78.313 78.313 78.313 63.129 63.129 63.129 * Resolution Range : 0.00066 0.36644 ( 39.070 - 1.652 A ) * There is no sort order recorded in the MTZ header * Space group = R32 (number 155) Number of reflections input = 29360 Number of terms output = 28852 Number of terms rejected = 8 ( 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 12.52 5.57 1 1 -1 6.04 2.90 2 -1 -1 2239.95 64.76 2 0 -2 1855.95 32.47 2 0 0 483.41 6.84 2 1 -1 212.18 2.66 2 1 0 4.55 2.21 2 2 -2 887.86 8.99 2 2 -1 17.72 2.66 2 2 1 9.42 3.93 3 -2 -2 13.90 4.46 3 -1 -1 22.61 3.05 3 0 -2 3.83 2.76 3 0 -1 1557.89 13.53 3 1 -3 14.56 3.40 3 1 -2 811.98 5.93 3 1 0 27.96 3.83 3 1 1 8.46 3.50 3 2 -3 298.37 1.90 3 2 -1 1126.07 9.45 3 2 0 8.99 3.19 3 2 2 14.20 4.25 3 3 -2 3214.60 184.20 3 3 -1 13.20 3.27 3 3 1 19.03 3.54 3 3 2 989.87 17.17 4 -3 -3 55.08 2.04 4 -2 -2 188.31 1.88 4 -1 -3 1974.44 18.20 4 -1 -2 35.07 1.85 4 0 -4 886.03 9.27 4 0 -3 52.77 1.26 4 0 -1 19.94 2.65 4 0 0 3310.37 102.99 4 1 -4 41.17 1.93 4 1 -2 37.16 1.47 4 1 -1 1261.68 9.76 4 1 1 110.68 1.51 4 2 -3 36.19 1.74 4 2 -2 1121.62 8.47 4 2 0 492.14 3.30 4 2 1 18.12 2.19 4 3 -4 64.02 1.21 4 3 -3 840.92 6.03 4 3 -1 1710.62 15.21 4 3 0 10.65 2.97 4 3 2 15.25 3.43 4 3 3 508.21 4.24 4 4 -4 473.63 3.94 4 4 -2 669.36 5.95 4 4 -1 27.60 1.26 4 4 1 7.96 3.63 4 4 2 609.08 5.85 4 4 4 1502.83 25.40 5 -4 -4 82.16 3.10 5 -3 -3 29.68 4.25 5 -2 -4 30.97 2.57 5 -2 -3 838.49 6.12 5 -1 -4 887.80 6.36 5 -1 -2 829.65 6.22 5 -1 -1 32.24 6.34 5 0 -5 1108.48 11.95 5 0 -3 1109.64 7.98 5 0 -2 45.88 1.50 5 0 0 11.59 7.36 5 1 -4 1491.48 10.49 5 1 -3 69.85 1.24 5 1 -1 55.67 1.42 5 1 0 385.28 2.30 5 2 -5 1651.44 12.38 5 2 -4 54.42 1.71 5 2 -2 39.87 1.37 5 2 -1 641.97 4.58 5 2 1 2023.63 16.86 5 2 2 11.45 4.51 5 3 -5 75.08 1.48 5 3 -3 41.37 1.59 5 3 -2 1761.37 12.89 5 3 0 941.75 6.86 5 3 1 14.17 3.59 5 3 3 18.13 4.42 5 4 -4 91.77 1.39 5 4 -3 1387.08 9.93 5 4 -1 1431.18 12.42 5 4 0 22.10 2.04 5 4 2 13.79 4.24 5 4 3 1107.24 8.00 5 5 -5 115.66 2.26 5 5 -4 2111.85 23.12 5 5 -2 2454.16 34.59 5 5 -1 46.12 3.00 5 5 1 27.16 2.99 5 5 2 1190.01 13.07 5 5 4 533.59 4.12 5 5 5 21.00 9.20 6 -5 -5 74.81 3.40 6 -4 -4 1367.27 13.15 6 -3 -5 641.90 3.57 6 -3 -4 41.30 2.44 6 -2 -5 43.90 2.26 6 -2 -3 32.06 2.67 6 -2 -2 651.62 5.30 6 -1 -4 31.20 2.58 6 -1 -3 1240.39 9.09 6 -1 -1 3113.00 48.16 6 0 -5 34.56 2.97 6 0 -4 467.47 2.55 6 0 -2 1249.08 9.19 6 0 -1 50.27 1.91 6 1 -6 28.54 4.20 6 1 -5 557.07 3.05 6 1 -3 740.25 4.90 6 1 -2 43.00 1.64 6 1 0 66.32 1.32 6 1 1 2668.62 37.94 6 2 -6 820.42 5.33 6 2 -4 2243.28 17.07 6 2 -3 47.14 1.72 6 2 -1 47.50 1.69 6 2 0 3377.05 48.13 6 2 2 284.52 2.20 6 3 -5 2350.54 18.67 6 3 -4 57.92 1.68 6 3 -2 40.15 1.59 6 3 -1 4411.35 90.85 6 3 1 860.68 6.12 6 3 2 21.00 3.01 6 4 -6 2566.65 18.52 6 4 -5 84.85 1.28 6 4 -3 40.40 1.74 6 4 -2 816.63 5.24 6 4 0 1838.33 14.86 6 4 1 36.35 1.77 6 4 3 22.00 2.97 6 4 4 58.17 2.01 6 5 -6 128.58 1.67 6 5 -4 50.73 1.81 6 5 -3 1510.50 11.16 6 5 -1 1161.18 9.37 6 5 0 49.59 1.29 6 5 2 18.90 3.80 6 5 3 443.08 2.57 6 6 -5 105.34 2.00 6 6 -4 775.36 6.91 6 6 -2 1088.03 12.14 6 6 -1 88.23 2.68 6 6 1 47.58 2.12 6 6 2 565.26 4.69 6 6 4 34.02 6.86 6 6 5 18.99 6.96 7 -6 -6 34.75 5.34 7 -5 -5 64.41 2.91 7 -4 -6 63.13 1.97 7 -4 -5 714.97 4.08 7 -3 -6 740.32 4.43 7 -3 -4 1411.34 10.02 7 -3 -3 33.11 5.39 7 -2 -5 470.31 2.72 7 -2 -4 61.81 1.74 7 -2 -2 36.02 3.61 7 -1 -6 435.77 2.74 7 -1 -5 80.67 1.44 7 -1 -3 36.05 2.82 7 -1 -2 1623.75 11.65 7 0 -7 1307.38 13.00 7 0 -6 79.62 1.60 7 0 -4 55.16 1.78 7 0 -3 911.66 6.70 7 0 -1 386.92 2.18 7 0 0 41.82 2.61 7 1 -7 71.17 2.03 7 1 -5 60.39 1.72 7 1 -4 461.21 2.37 7 1 -2 534.26 3.14 7 1 -1 10.37 4.42 7 1 1 53.11 2.39 7 2 -6 38.88 3.33 7 2 -5 481.12 2.54 7 2 -3 282.76 1.66 7 2 -2 17.96 4.35 7 2 0 44.47 1.86 7 2 1 1283.65 9.08 7 3 -7 73.16 1.87 7 3 -6 1745.02 13.07 7 3 -4 1247.89 8.92 7 3 -3 55.28 1.56 7 3 -1 49.66 1.55 7 3 0 1541.65 11.92 7 3 2 1704.80 11.96 7 3 3 17.94 5.44 7 4 -7 236.23 1.66 7 4 -5 1483.55 10.60 7 4 -4 59.98 1.65 7 4 -2 54.84 1.42 7 4 -1 1779.65 13.95 7 4 1 2861.16 25.03 7 4 2 9.17 4.02 7 4 4 12.05 5.17 7 5 -6 1100.51 7.40 7 5 -5 57.91 1.75 7 5 -3 39.98 1.83 7 5 -2 738.97 4.25 7 5 0 1754.98 12.38 7 5 1 48.79 1.43 7 5 3 11.50 4.45 7 5 4 1256.78 8.85 7 6 -7 864.52 4.88 7 6 -6 70.66 1.90 7 6 -4 28.29 3.18 7 6 -3 363.55 1.94 7 6 -1 1840.07 15.29 7 6 0 55.12 1.38 7 6 2 21.24 3.46 7 6 3 1420.26 10.13 7 6 5 760.21 4.43 7 6 6 20.82 6.88 7 7 -7 82.94 2.47 7 7 -5 19.32 6.36 7 7 -4 874.34 8.92 7 7 -2 933.88 9.25 7 7 -1 49.06 4.91 7 7 1 69.13 1.85 7 7 2 2005.16 20.48 7 7 4 473.25 3.70 7 7 5 26.31 5.01 7 7 7 22.77 10.45 8 -7 -7 526.98 3.83 8 -6 -6 308.67 2.66 8 -5 -7 1025.65 6.27 8 -5 -6 41.26 3.48 8 -4 -7 107.38 1.53 8 -4 -5 92.99 1.89 8 -4 -4 241.60 2.20 8 -3 -6 100.73 1.47 8 -3 -5 679.93 3.68 8 -3 -3 1669.31 18.26 8 -2 -7 53.69 2.47 8 -2 -6 1278.92 8.98 8 -2 -4 964.35 7.31 8 -2 -3 94.45 1.49 8 -1 -7 1429.14 10.29 8 -1 -5 497.70 2.69 8 -1 -4 54.35 2.05 8 -1 -2 38.48 2.97 8 -1 -1 539.42 4.03 8 0 -8 2231.52 22.32 8 0 -6 321.16 2.13 8 0 -5 48.29 2.68 8 0 -3 55.98 1.82 8 0 -2 528.05 2.81 8 0 0 833.46 7.67 8 1 -7 711.56 3.72 8 1 -6 52.71 2.40 8 1 -4 45.16 2.42 8 1 -3 1321.47 9.41 8 1 -1 1198.83 8.68 8 1 0 41.26 2.51 8 2 -8 1769.84 12.70 8 2 -7 38.02 3.73 8 2 -5 51.19 2.28 8 2 -4 483.26 2.50 8 2 -2 955.48 7.40 8 2 -1 27.61 3.19 8 2 1 31.21 2.74 8 2 2 1193.41 11.96 8 3 -8 112.42 1.69 8 3 -6 54.51 2.33 8 3 -5 720.52 4.13 8 3 -3 2169.16 15.31 8 3 -2 29.62 2.85 8 3 0 39.97 1.95 8 3 1 578.23 3.08 8 3 3 33.02 3.18 8 4 -7 118.48 1.75 8 4 -6 639.99 3.41 8 4 -4 491.33 2.54 8 4 -3 64.78 1.43 8 4 -1 56.63 1.73 8 4 0 724.56 4.37 8 4 2 572.07 3.21 8 4 3 18.83 4.71 8 5 -8 107.42 1.71 8 5 -7 1686.15 12.23 8 5 -5 748.85 4.35 8 5 -4 47.33 2.05 8 5 -2 47.52 1.51 8 5 -1 1995.26 15.44 8 5 1 1763.01 12.67 8 5 2 32.41 2.38 8 5 4 39.34 2.27 8 5 5 805.22 6.47 8 6 -8 965.75 5.63 8 6 -6 1631.63 11.58 8 6 -5 61.57 1.87 8 6 -3 34.18 2.50 8 6 -2 2047.54 15.56 8 6 0 1156.57 7.89 8 6 1 63.59 1.30 8 6 3 31.65 2.77 8 6 4 637.92 3.60 8 6 6 2200.34 22.25 8 7 -7 1004.59 6.41 8 7 -6 38.61 3.35 8 7 -4 94.49 1.32 8 7 -3 731.58 4.19 8 7 -1 684.61 4.00 8 7 0 35.08 2.04 8 7 2 41.54 2.12 8 7 3 884.16 5.22 8 7 5 3204.25 24.53 8 7 6 20.27 5.42 8 8 -8 415.81 2.85 8 8 -7 142.77 2.40 8 8 -5 112.40 1.95 8 8 -4 612.23 5.32 8 8 -2 372.62 3.39 8 8 -1 14.61 6.89 8 8 1 49.12 2.29 8 8 2 686.32 5.31 8 8 4 921.77 8.27 8 8 5 28.09 5.25 8 8 7 16.21 7.32 8 8 8 2922.95 49.38 9 -8 -8 151.69 3.13 9 -7 -7 105.34 2.46 9 -6 -8 94.11 2.03 9 -6 -7 2280.22 15.86 9 -5 -8 362.43 2.01 9 -5 -6 1922.73 13.81 9 -5 -5 135.35 2.75 9 -4 -7 1379.14 9.81 9 -4 -6 142.54 2.18 9 -4 -4 58.30 3.87 9 -3 -8 732.45 3.67 9 -3 -7 85.69 1.85 9 -3 -5 53.00 2.60 9 -3 -4 192.14 1.33 9 -2 -8 130.32 3.52 9 -2 -6 94.18 1.68 9 -2 -5 244.05 1.60 9 -2 -3 1155.44 8.29 9 -2 -2 62.41 2.69 9 -1 -7 122.55 1.70 9 -1 -6 729.52 3.87 9 -1 -4 509.98 2.73 9 -1 -3 67.09 1.90 9 -1 -1 72.00 2.63 9 0 -8 130.66 3.09 9 0 -7 1472.18 10.33 9 0 -5 1163.79 7.92 9 0 -4 60.86 1.99 9 0 -2 55.11 1.99 9 0 -1 2024.17 14.23 9 1 -9 142.18 2.92 9 1 -8 1758.48 12.26 9 1 -6 1840.69 12.85 9 1 -5 62.61 1.94 9 1 -3 62.20 1.91 9 1 -2 1413.20 10.16 9 1 0 622.45 3.29 9 1 1 25.72 5.01 9 2 -9 2378.92 16.18 9 2 -7 819.01 4.46 9 2 -6 57.26 2.38 9 2 -4 75.02 1.69 9 2 -3 1041.06 7.34 9 2 -1 646.98 3.54 9 2 0 28.30 3.52 9 2 2 54.09 3.04 9 3 -8 1572.61 11.35 9 3 -7 77.76 1.94 9 3 -5 89.42 1.61 9 3 -4 661.30 3.83 9 3 -2 677.17 3.83 9 3 -1 18.88 4.72 9 3 1 38.65 2.27 9 3 2 547.85 2.89 9 4 -9 1665.28 9.95 9 4 -8 107.32 1.73 9 4 -6 121.31 1.64 9 4 -5 1346.72 9.65 9 4 -3 980.49 6.92 9 4 -2 59.30 1.62 9 4 0 24.11 3.65 9 4 1 668.63 3.79 9 4 3 1141.53 7.99 9 4 4 33.68 4.31 9 5 -9 151.12 2.35 9 5 -7 130.12 1.74 9 5 -6 1767.74 12.65 9 5 -4 623.65 3.60 9 5 -3 62.14 1.54 9 5 -1 10.45 4.65 9 5 0 388.81 2.11 9 5 2 160.83 1.73 9 5 3 30.00 3.09 9 5 5 26.31 6.25 9 6 -8 65.83 2.62 9 6 -7 636.03 3.70 9 6 -5 1362.68 9.68 9 6 -4 76.86 1.47 9 6 -2 39.33 1.96 9 6 -1 431.45 2.40 9 6 1 628.52 3.36 9 6 2 37.34 2.38 9 6 4 56.02 1.80 9 6 5 1275.56 8.99 9 7 -9 10.60 5.22 9 7 -8 1119.03 5.83 9 7 -6 1709.25 11.94 9 7 -5 113.23 1.42 9 7 -3 44.90 2.07 9 7 -2 918.53 5.74 9 7 0 629.63 3.61 9 7 1 43.37 1.72 9 7 3 14.80 5.14 9 7 4 2579.96 19.24 9 7 6 728.02 4.01 9 7 7 13.51 6.10 9 8 -9 1022.99 5.17 9 8 -7 1085.62 5.68 9 8 -6 84.69 1.73 9 8 -4 101.13 1.42 9 8 -3 834.45 4.97 9 8 -1 594.00 3.68 9 8 0 22.32 4.45 9 8 2 35.51 2.77 9 8 3 2136.44 14.99 9 8 5 271.11 2.35 9 8 6 11.11 5.05 9 8 8 16.03 6.69 9 9 -8 1216.90 9.18 9 9 -7 136.17 3.20 9 9 -5 109.65 2.13 9 9 -4 874.43 6.69 9 9 -2 438.32 4.50 9 9 -1 17.57 8.06 9 9 1 56.51 1.97 9 9 2 1311.97 12.57 9 9 4 142.18 1.91 9 9 5 16.78 6.93 9 9 7 15.00 6.54 9 9 8 155.01 1.78 10 -9 -9 149.24 2.55 10 -8 -8 1723.74 14.91 10 -7 -9 1016.27 5.30 10 -7 -8 208.64 2.46 10 -6 -9 151.57 1.87 10 -6 -7 228.84 2.95 10 -6 -6 2315.36 18.98 10 -5 -8 177.90 2.69 10 -5 -7 1717.53 11.15 10 -5 -5 347.66 3.14 10 -4 -9 114.90 2.01 10 -4 -8 536.53 2.64 10 -4 -6 1192.84 7.83 10 -4 -5 95.31 1.76 10 -3 -9 641.44 2.85 10 -3 -7 1931.74 13.30 10 -3 -6 90.94 1.94 10 -3 -4 19.94 6.75 10 -3 -3 477.77 3.56 10 -2 -8 1460.70 8.73 10 -2 -7 134.00 1.78 10 -2 -5 77.21 2.08 10 -2 -4 862.10 4.96 10 -2 -2 280.59 2.52 10 -1 -9 1475.62 8.96 10 -1 -8 123.82 1.84 10 -1 -6 90.28 1.79 10 -1 -5 1093.10 7.29 10 -1 -3 224.44 1.64 10 -1 -2 16.36 5.95 10 0 -10 577.61 4.33 10 0 -9 77.35 2.48 10 0 -7 121.03 2.43 10 0 -6 1710.93 12.09 10 0 -4 137.65 1.31 10 0 -3 6.76 4.83 10 0 -1 20.68 6.94 10 0 0 674.36 5.07 10 1 -10 105.38 2.15 10 1 -8 158.99 1.90 10 1 -7 1245.26 8.55 10 1 -5 771.03 4.27 10 1 -4 53.51 2.53 10 1 -2 10.50 4.79 10 1 -1 574.51 2.96 10 1 1 340.78 3.00 10 2 -9 142.73 2.00 10 2 -8 1941.00 13.40 10 2 -6 1207.73 8.52 10 2 -5 62.18 2.44 10 2 -3 56.24 2.23 10 2 -2 626.71 3.27 10 2 0 2422.24 17.46 10 2 1 59.25 1.78 10 3 -10 114.31 2.00 10 3 -9 1886.77 11.59 10 3 -7 1260.61 8.98 ***** 19074 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 81 61.7 66.7 67.9 72.8 74.1 75.3 76.5 79.0 81.5 82.7 8.54 135.31 2597.95 2 120 53.3 57.5 60.0 62.5 65.8 69.2 70.8 70.8 71.7 72.5 5.18 42.81 454.53 3 163 54.0 56.4 61.3 63.8 67.5 71.2 73.0 74.2 76.1 77.3 5.74 52.91 618.26 4 181 55.8 59.7 62.4 65.7 67.4 69.6 71.8 72.9 72.9 74.6 4.61 29.95 233.44 5 204 52.9 56.9 59.3 60.3 61.8 64.2 66.7 69.1 70.6 72.5 5.06 41.18 411.70 6 225 53.8 56.4 59.1 61.8 64.0 65.8 67.1 69.3 71.1 73.8 6.25 72.99 1048.79 7 247 52.6 57.1 59.5 60.7 63.6 67.2 67.6 68.8 72.5 74.1 5.59 59.11 841.90 8 267 52.8 55.4 58.1 61.0 63.3 64.8 67.0 69.3 70.0 72.3 4.04 23.47 170.02 9 278 51.4 55.8 58.3 59.4 63.3 64.7 65.8 68.0 70.1 72.3 4.87 40.04 424.83 10 290 54.8 57.2 59.7 61.0 63.8 64.8 67.6 70.0 71.0 72.1 5.32 51.03 641.02 11 306 51.0 54.6 56.2 59.2 60.8 62.4 66.0 67.6 68.3 70.9 4.62 35.70 355.51 12 321 53.6 56.4 58.3 60.1 62.0 65.1 67.0 68.5 69.8 70.4 4.78 40.78 489.22 13 331 54.4 56.8 59.5 61.3 62.5 65.9 67.4 69.8 72.2 73.4 4.53 31.98 289.47 14 337 50.4 53.4 57.0 58.8 59.6 61.1 63.5 65.3 68.0 69.7 4.34 30.49 273.37 15 372 53.2 57.3 59.4 61.0 62.9 64.8 66.4 68.0 69.1 71.0 3.82 20.04 125.85 16 370 53.2 55.9 57.8 61.9 63.2 64.9 67.0 68.9 70.8 72.4 4.77 37.65 379.87 17 377 53.1 56.5 58.6 60.7 62.9 63.9 65.8 67.6 70.3 72.1 5.49 77.03 1783.62 18 390 52.3 54.6 56.9 58.7 60.0 63.3 65.4 67.4 69.7 70.3 4.02 23.43 166.93 19 402 53.0 55.2 57.2 59.0 60.7 63.2 65.9 67.4 68.9 71.1 3.74 19.45 121.94 20 416 55.5 57.7 59.9 62.3 63.5 65.6 68.3 70.2 71.4 73.1 4.81 36.56 355.47 21 424 50.7 53.1 55.4 58.7 61.3 63.9 66.0 67.2 68.6 71.5 4.36 34.87 417.27 22 427 53.6 56.7 59.0 59.7 63.0 64.6 66.5 68.9 70.7 72.4 4.79 38.79 406.51 23 455 53.0 56.7 59.6 60.7 63.3 64.4 65.9 67.7 69.0 70.8 4.80 38.12 383.84 24 442 53.8 57.0 60.2 62.9 63.8 65.4 67.0 69.0 70.1 71.7 4.65 33.52 303.36 25 460 52.4 56.3 58.5 60.7 62.2 65.7 67.4 69.6 71.1 72.6 4.23 27.55 238.13 26 486 52.5 56.2 58.4 60.3 62.8 65.0 66.5 67.9 69.8 71.2 4.21 27.34 229.35 27 466 52.8 57.3 58.6 60.5 62.7 64.4 67.0 68.7 71.0 72.7 6.63 141.59 4810.49 28 492 48.2 52.6 55.3 58.1 59.8 61.4 62.8 65.7 68.7 69.5 3.89 22.30 153.47 29 489 55.0 59.1 60.3 61.6 63.6 65.4 66.5 67.9 69.3 70.8 4.59 34.57 354.15 30 518 51.7 56.2 58.1 60.4 62.5 64.5 67.0 69.1 70.8 72.6 4.50 34.06 359.37 31 494 51.4 55.1 57.3 60.5 62.6 64.4 66.0 67.6 70.0 71.9 4.63 36.24 370.87 32 537 52.0 56.1 59.4 61.3 63.7 65.0 67.6 69.6 71.7 73.4 4.78 35.67 327.62 33 519 53.2 56.6 58.2 59.3 61.1 63.0 64.2 65.1 67.6 69.2 3.66 19.31 130.94 34 545 49.5 54.3 56.5 58.3 60.2 62.4 64.6 66.2 67.7 68.4 4.27 35.40 463.44 35 546 47.6 54.0 57.7 59.9 61.9 64.8 67.4 68.7 70.3 71.8 4.27 30.25 290.84 36 548 48.4 55.7 58.6 60.6 62.8 64.1 65.1 67.3 69.3 70.8 3.97 23.43 171.38 37 562 50.4 56.9 59.3 61.7 63.0 64.9 66.4 67.6 68.9 70.6 3.59 17.26 97.17 38 573 52.2 56.4 59.2 62.3 64.9 67.5 69.1 71.0 72.1 73.6 5.33 53.74 807.08 39 562 49.5 57.1 59.8 62.1 64.2 65.5 67.3 69.2 71.4 72.4 5.15 49.52 670.17 40 584 49.8 54.6 57.0 59.9 62.3 64.2 67.8 69.2 70.5 72.8 4.48 31.51 277.43 41 587 52.0 55.9 58.4 60.6 62.2 63.2 64.9 66.8 69.0 71.0 4.23 28.00 241.54 42 597 50.8 56.6 58.3 61.0 63.5 66.5 68.2 70.0 71.2 72.7 5.33 61.38 1076.67 43 605 51.4 55.2 58.2 60.3 63.1 65.0 67.9 68.9 69.8 70.9 5.07 50.54 741.18 44 629 50.1 54.8 57.7 59.3 61.7 63.4 64.9 66.1 67.4 69.0 4.28 34.32 413.03 45 597 53.4 60.0 61.8 64.0 65.2 66.8 68.0 70.5 72.4 74.2 6.15 72.71 1141.13 46 634 51.7 56.5 59.1 60.6 63.2 66.2 67.4 69.9 71.8 73.7 5.39 64.61 1280.86 47 619 50.9 54.3 57.2 60.1 62.5 64.0 66.4 68.2 70.6 71.6 4.43 31.31 294.29 48 662 52.9 57.6 60.1 61.6 64.0 66.8 68.1 69.2 71.0 73.3 5.25 46.33 520.25 49 621 51.2 56.7 59.1 60.9 63.9 67.3 69.1 71.3 72.6 73.6 5.16 47.78 604.75 50 657 49.3 54.3 58.4 60.0 62.3 63.6 65.4 67.6 70.2 71.5 6.83 170.79 7006.45 51 648 49.5 57.4 60.8 62.7 65.3 67.3 68.8 69.9 71.8 73.3 4.95 41.16 456.93 52 673 51.4 56.5 59.1 62.7 64.2 66.7 68.5 70.1 72.5 73.3 6.66 101.12 2200.28 53 682 47.2 52.9 55.4 57.5 60.7 62.2 64.4 65.8 68.2 70.2 4.26 30.02 276.00 54 653 44.4 54.2 57.1 59.7 62.2 64.8 66.8 69.4 70.4 71.7 4.28 29.22 259.23 55 692 46.4 55.5 58.2 61.3 63.4 65.2 66.9 69.4 70.5 72.3 5.08 48.44 649.11 56 670 49.4 54.5 57.2 59.1 61.8 63.1 65.2 67.8 69.3 71.8 4.68 37.49 394.43 57 700 47.7 54.6 58.4 61.3 63.4 65.7 67.1 68.7 71.1 73.1 5.02 44.80 548.79 58 713 48.4 58.9 61.4 63.0 66.1 67.6 69.6 71.0 73.1 74.5 5.57 53.40 665.73 59 674 48.5 55.9 59.2 61.7 64.2 66.3 68.5 70.6 72.3 74.5 7.20 127.21 3177.26 60 678 39.5 53.7 57.7 62.1 63.9 66.1 68.4 70.8 71.8 74.0 4.69 35.79 349.40 Totals of Distributions : 28798 50.7 55.9 58.6 60.8 63.0 65.0 66.9 68.7 70.5 72.1 4.89 47.45 798.12 (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 13 46.2 46.2 46.2 46.2 53.8 53.8 61.5 61.5 61.5 61.5 3.24 12.47 51.10 2 11 54.5 63.6 63.6 63.6 63.6 72.7 72.7 72.7 72.7 90.9 2.72 7.90 23.84 3 10 50.0 50.0 60.0 70.0 70.0 70.0 80.0 80.0 90.0 90.0 2.64 8.08 26.59 4 9 33.3 33.3 33.3 33.3 33.3 33.3 33.3 44.4 44.4 44.4 2.31 6.86 22.89 5 10 50.0 50.0 60.0 60.0 60.0 60.0 60.0 60.0 60.0 60.0 2.58 7.20 21.34 6 9 66.7 66.7 66.7 66.7 66.7 66.7 66.7 66.7 66.7 66.7 6.33 46.41 345.97 7 11 45.5 45.5 45.5 45.5 45.5 45.5 45.5 45.5 54.5 54.5 2.50 7.80 27.43 8 10 50.0 50.0 50.0 60.0 60.0 60.0 60.0 60.0 60.0 60.0 2.70 8.31 27.12 9 8 62.5 75.0 75.0 75.0 75.0 75.0 75.0 75.0 75.0 75.0 4.44 22.49 119.81 10 11 45.5 54.5 63.6 63.6 72.7 72.7 81.8 81.8 81.8 81.8 3.19 13.01 58.06 11 10 60.0 70.0 70.0 70.0 80.0 80.0 90.0 90.0 90.0100.0 3.12 11.58 46.70 12 9 33.3 33.3 33.3 44.4 44.4 55.6 55.6 55.6 55.6 55.6 2.72 10.05 41.68 13 10 50.0 50.0 50.0 50.0 50.0 60.0 60.0 60.0 60.0 60.0 2.52 7.65 25.59 14 8 62.5 62.5 62.5 62.5 62.5 62.5 62.5 62.5 75.0 75.0 4.11 20.89 112.15 15 10 30.0 40.0 40.0 40.0 40.0 40.0 40.0 50.0 50.0 50.0 2.59 8.53 31.46 16 9 66.7 66.7 77.8 77.8 77.8 77.8 77.8 77.8 77.8 77.8 4.83 27.42 163.72 17 10 40.0 40.0 40.0 40.0 40.0 40.0 50.0 70.0 80.0 80.0 6.01 44.55 338.13 18 8 62.5 62.5 62.5 62.5 62.5 62.5 62.5 62.5 62.5 62.5 2.51 6.51 17.02 19 9 66.7 66.7 66.7 66.7 66.7 66.7 66.7 66.7 66.7 66.7 3.26 11.48 41.51 20 11 36.4 36.4 36.4 36.4 36.4 36.4 36.4 36.4 36.4 45.5 1.99 4.74 12.63 21 9 55.6 55.6 66.7 66.7 66.7 77.8 77.8 88.9 88.9 88.9 3.89 19.86 108.28 22 10 60.0 60.0 60.0 60.0 60.0 60.0 60.0 60.0 60.0 60.0 3.20 12.62 55.31 23 7 42.9 42.9 42.9 57.1 71.4 71.4 71.4 71.4 71.4 71.4 2.27 5.97 16.87 24 11 63.6 63.6 63.6 63.6 72.7 72.7 72.7 81.8 81.8 81.8 3.72 15.85 69.46 25 8 37.5 50.0 50.0 50.0 50.0 50.0 62.5 62.5 62.5 75.0 2.43 7.36 24.94 26 9 33.3 33.3 33.3 33.3 44.4 44.4 44.4 55.6 55.6 55.6 2.36 6.61 19.74 27 10 60.0 70.0 70.0 70.0 70.0 70.0 70.0 80.0 80.0 80.0 5.07 30.98 199.50 28 8 62.5 75.0 75.0 75.0 75.0 87.5 87.5 87.5 87.5 87.5 3.92 19.04 97.49 29 10 40.0 40.0 50.0 60.0 60.0 70.0 70.0 70.0 70.0 70.0 2.75 8.73 29.15 30 10 50.0 50.0 50.0 50.0 60.0 60.0 60.0 70.0 70.0 70.0 2.46 6.95 20.75 31 8 50.0 62.5 62.5 62.5 62.5 62.5 62.5 62.5 62.5 62.5 2.52 7.04 20.40 32 12 41.7 50.0 50.0 58.3 66.7 66.7 75.0 75.0 75.0 75.0 3.49 16.44 85.93 33 7 57.1 57.1 57.1 57.1 71.4 71.4 71.4 71.4 85.7100.0 2.19 5.47 14.14 34 10 60.0 60.0 60.0 70.0 70.0 70.0 70.0 70.0 80.0 80.0 4.78 28.90 184.57 35 9 55.6 55.6 55.6 55.6 66.7 66.7 77.8 77.8 77.8 77.8 2.51 7.57 24.43 36 11 36.4 36.4 54.5 54.5 54.5 54.5 54.5 63.6 63.6 63.6 2.81 9.55 35.47 37 7 42.9 57.1 57.1 57.1 57.1 57.1 57.1 57.1 57.1 57.1 2.28 5.49 13.51 38 10 80.0 80.0 80.0 80.0 80.0 80.0 90.0 90.0 90.0 90.0 4.84 28.15 172.55 39 10 50.0 60.0 70.0 70.0 70.0 70.0 80.0 80.0 80.0 80.0 5.30 35.31 245.35 40 8 37.5 37.5 37.5 62.5 62.5 62.5 62.5 62.5 62.5 62.5 2.19 5.52 14.70 41 9 44.4 66.7 66.7 66.7 77.8 88.9 88.9 88.9 88.9 88.9 3.81 19.63 107.59 42 10 60.0 60.0 60.0 60.0 70.0 70.0 70.0 70.0 70.0 70.0 3.57 16.29 81.62 43 9 44.4 44.4 55.6 55.6 55.6 55.6 66.7 66.7 66.7 66.7 2.57 8.26 29.29 44 10 50.0 60.0 60.0 60.0 60.0 60.0 60.0 70.0 70.0 70.0 3.32 12.68 49.88 45 6 33.3 33.3 50.0 50.0 50.0 50.0 66.7 66.7 66.7 83.3 2.09 5.35 14.93 46 11 72.7 72.7 72.7 72.7 72.7 72.7 81.8 81.8 81.8 81.8 4.40 21.76 116.62 47 8 50.0 62.5 62.5 62.5 75.0 75.0 75.0 75.0 75.0 75.0 3.26 12.07 46.70 48 12 41.7 41.7 50.0 50.0 50.0 50.0 50.0 50.0 50.0 58.3 2.31 6.26 18.77 49 8 37.5 37.5 50.0 50.0 50.0 62.5 62.5 62.5 62.5 62.5 2.61 8.18 27.74 50 10 70.0 80.0 80.0 80.0 80.0 80.0 80.0 80.0 90.0 90.0 5.05 26.87 149.73 51 9 55.6 66.7 66.7 66.7 66.7 66.7 77.8 77.8 77.8 77.8 3.20 11.53 42.56 52 10 40.0 50.0 50.0 50.0 50.0 60.0 60.0 70.0 70.0 80.0 2.94 10.61 41.26 53 7 14.3 42.9 42.9 42.9 42.9 42.9 57.1 57.1 57.1 57.1 1.87 3.85 8.22 54 10 80.0 80.0 90.0 90.0 90.0 90.0 90.0 90.0 90.0 90.0 6.02 44.94 342.89 55 11 45.5 63.6 63.6 63.6 63.6 72.7 72.7 72.7 72.7 72.7 2.76 8.89 29.98 56 6 66.7 66.7 66.7 66.7 66.7 66.7 66.7 66.7 66.7 83.3 2.91 9.68 33.84 57 11 36.4 54.5 54.5 54.5 54.5 54.5 54.5 54.5 63.6 63.6 2.46 7.13 22.34 58 9 44.4 44.4 44.4 44.4 55.6 55.6 55.6 55.6 66.7 66.7 2.22 5.41 13.84 59 10 70.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 3.83 14.90 60.85 60 6 0.0 66.7 66.7 66.7 66.7 66.7 66.7 66.7 66.7 66.7 2.14 5.35 13.69 Totals of Distributions : 562 50.2 55.3 57.8 59.4 61.9 63.7 66.4 68.5 70.1 71.9 3.28 14.25 73.00 (averages) $TABLE: Cumulative intensity distribution: $GRAPHS :Cumulative intensity distribution (Acentric and centric) :N:1,2,3,4,5: $$ Z N(Z)Atheor N(Z)Acen N(Z)Ctheor N(Z)Cen $$ $$ 0.0 0.0 0.0 0.0 0.0 0.1 9.5 50.7 24.8 50.2 0.2 18.1 55.9 34.5 55.3 0.3 25.9 58.6 41.6 57.8 0.4 33.0 60.8 47.3 59.4 0.5 39.3 63.0 52.1 61.9 0.6 45.1 65.0 56.1 63.7 0.7 50.3 66.9 59.7 66.4 0.8 55.1 68.7 62.9 68.5 0.9 59.3 70.5 65.7 70.1 1.0 63.2 72.1 68.3 71.9 $$ $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 0.0067 12.22 94 177411.92 7803.83 22.73 26.04 500.58 10.06 49.77 52.59 2 0.0128 8.84 131 283774.56 6517.73 43.54 35.32 703.57 8.38 83.91 70.74 3 0.0189 7.28 173 207330.73 3766.05 55.05 39.35 596.46 6.37 93.59 78.79 4 0.0250 6.33 190 132849.20 1990.61 66.74 40.06 499.22 5.19 96.17 80.23 5 0.0311 5.67 214 107235.37 1567.62 68.41 42.14 454.93 4.95 91.87 84.48 6 0.0372 5.19 234 114462.55 1646.50 69.52 42.63 456.92 4.97 91.89 85.52 7 0.0433 4.81 257 188875.30 2767.64 68.24 46.83 611.07 5.58 109.47 93.84 8 0.0494 4.50 277 251608.89 3666.41 68.63 46.96 721.22 6.44 111.97 94.06 9 0.0555 4.25 285 289003.62 3758.68 76.89 53.60 763.34 6.01 127.02 107.24 10 0.0616 4.03 298 284490.72 3674.47 77.42 51.85 741.24 5.96 124.44 103.91 11 0.0677 3.84 315 208031.95 2600.43 80.00 54.10 659.28 5.46 120.83 108.37 12 0.0738 3.68 329 181173.69 2216.72 81.73 54.84 617.86 5.01 123.35 109.67 13 0.0799 3.54 341 122879.42 1502.14 81.80 52.55 513.20 4.44 115.50 105.08 14 0.0860 3.41 345 113946.92 1706.41 66.78 45.87 506.30 5.05 100.23 91.72 15 0.0921 3.30 382 104232.93 1465.79 71.11 44.18 480.03 4.95 97.00 88.36 16 0.0982 3.19 379 83044.20 1176.32 70.60 43.15 419.71 4.81 87.30 86.32 17 0.1043 3.10 387 81551.34 1250.51 65.21 41.78 409.84 5.13 79.96 83.61 18 0.1104 3.01 398 64519.61 948.29 68.04 38.69 375.97 5.08 74.04 77.51 19 0.1164 2.93 411 49944.53 749.39 66.65 37.13 333.44 4.85 68.71 74.55 20 0.1225 2.86 427 46421.48 718.27 64.63 35.59 310.93 4.99 62.31 71.48 21 0.1286 2.79 433 40237.54 645.05 62.38 35.64 299.52 4.81 62.25 71.53 22 0.1347 2.72 437 33203.70 648.76 51.18 29.33 267.30 5.25 50.94 58.93 23 0.1408 2.66 462 33472.57 661.54 50.60 29.22 267.28 5.27 50.67 58.75 24 0.1469 2.61 453 31688.98 603.54 52.51 29.16 258.63 5.31 48.71 58.55 25 0.1530 2.56 468 25934.45 499.44 51.93 29.31 241.13 4.94 48.78 58.87 26 0.1591 2.51 494 24502.31 477.10 51.36 28.80 234.10 5.13 45.61 57.86 27 0.1652 2.46 476 22096.45 454.49 48.62 27.90 218.55 5.21 41.93 56.06 28 0.1713 2.42 500 21800.24 457.82 47.62 27.61 225.35 5.23 43.09 55.50 29 0.1774 2.37 499 21569.13 464.26 46.46 25.92 216.49 5.49 39.44 52.12 30 0.1835 2.33 528 19134.27 422.68 45.27 25.80 207.29 5.30 39.14 51.87 31 0.1896 2.30 502 19700.24 420.03 46.90 26.48 212.13 5.28 40.19 53.12 32 0.1957 2.26 549 19627.69 429.15 45.74 25.52 207.59 5.56 37.31 51.32 33 0.2018 2.23 526 17499.86 408.38 42.85 24.44 203.70 5.58 36.49 49.02 34 0.2079 2.19 555 16120.12 400.80 40.22 23.71 197.48 5.74 34.41 47.49 35 0.2140 2.16 555 14979.21 380.09 39.41 23.07 190.32 5.53 34.39 46.19 36 0.2201 2.13 559 15715.95 408.77 38.45 22.31 194.37 5.75 33.81 44.74 37 0.2262 2.10 569 14151.26 377.11 37.53 21.56 185.46 5.92 31.32 43.22 38 0.2323 2.07 583 15920.08 429.70 37.05 20.84 187.19 6.15 30.45 41.77 39 0.2384 2.05 572 13295.73 371.63 35.78 20.30 174.82 6.00 29.15 40.67 40 0.2445 2.02 592 14332.27 390.82 36.67 21.20 182.42 6.18 29.52 42.57 41 0.2506 2.00 596 14570.95 408.27 35.69 20.52 183.51 6.35 28.92 41.26 42 0.2567 1.97 607 12695.25 375.61 33.80 19.30 168.47 6.53 25.79 38.83 43 0.2628 1.95 614 10385.97 347.86 29.86 17.35 153.53 6.72 22.83 35.05 44 0.2689 1.93 639 9377.62 342.99 27.34 16.20 149.40 6.67 22.42 32.81 45 0.2750 1.91 603 7653.20 308.92 24.77 13.61 127.43 7.04 18.11 27.83 46 0.2811 1.89 645 6386.99 298.75 21.38 12.25 119.74 7.16 16.72 25.15 47 0.2872 1.87 627 7067.54 317.41 22.27 12.82 127.02 7.08 17.95 26.39 48 0.2933 1.85 674 4915.89 282.94 17.37 10.22 105.00 7.41 14.18 21.27 49 0.2994 1.83 629 5522.09 302.68 18.24 10.61 111.81 7.39 15.13 21.87 50 0.3055 1.81 667 4892.63 285.11 17.16 10.14 106.53 7.36 14.48 21.00 51 0.3116 1.79 657 4148.70 272.71 15.21 9.01 97.78 7.63 12.82 18.72 52 0.3177 1.77 683 4635.14 297.97 15.56 8.94 101.24 7.70 13.15 18.57 53 0.3238 1.76 689 3821.95 280.39 13.63 8.55 97.87 7.57 12.92 17.80 54 0.3299 1.74 663 3190.31 260.79 12.23 7.64 89.20 7.80 11.44 15.97 55 0.3360 1.73 703 3034.80 266.19 11.40 7.07 86.20 8.02 10.75 14.81 56 0.3421 1.71 676 3454.30 285.17 12.11 7.38 91.71 8.03 11.42 15.51 57 0.3481 1.69 711 3156.57 283.87 11.12 6.59 87.15 8.14 10.71 13.94 58 0.3542 1.68 722 2381.51 258.69 9.21 5.57 75.59 8.38 9.02 12.06 59 0.3603 1.67 684 2944.91 293.52 10.03 5.82 82.38 8.47 9.73 12.48 60 0.3664 1.65 684 2205.27 258.87 8.52 5.40 75.19 8.65 8.70 11.38 $$ TOTALS 29352 38072.02 717.30 53.08 22.58 228.13 6.39 35.69 45.54 Minimum F = 3.832 with SD = 2.760 Maximum F = 4687.438 with SD = 30.925 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 Mo MDG090699-8 ID14-2 data (16/06/9: $GRAPHS:Mn(F) v. resolution:A:1,2,3,4,5:: No. reflections v. resolution:A:1,6,7,8,9: $$ 1/resol^2 Mn(F(dir1)) Mn(F(dir2)) Mn(F(dir3)) Mn(F(overall)) Refl.(dir1) Refl.(dir2) Refl.(dir3) Refl.(overall) $$ $$ 0.00611 272.86 0.00 0.00 509.20 29 0 0 80 0.01221 622.54 0.00 0.00 676.66 53 0 0 134 0.01832 631.30 0.00 0.00 618.24 65 0 0 164 0.02443 469.16 0.00 0.00 503.05 72 0 0 192 0.03054 411.15 0.00 0.00 453.39 87 0 0 215 0.03664 473.97 0.00 0.00 467.91 92 0 0 231 0.04275 622.49 0.00 0.00 588.92 106 0 0 257 0.04886 737.97 0.00 0.00 738.46 108 0 0 266 0.05497 810.30 0.00 0.00 707.51 113 0 0 292 0.06107 876.65 0.00 0.00 766.49 112 0 0 298 0.06718 681.86 0.00 0.00 666.69 122 0 0 317 0.07329 650.02 0.00 0.00 602.95 129 0 0 322 0.07940 524.97 0.00 0.00 527.20 143 0 0 331 0.08550 526.96 0.00 0.00 535.15 137 0 0 362 0.09161 514.00 0.00 0.00 479.43 146 0 0 371 0.09772 448.79 0.00 0.00 419.00 162 0 0 391 0.10382 398.68 0.00 0.00 404.13 148 0 0 377 0.10993 398.24 0.00 0.00 384.13 158 0 0 402 0.11604 294.65 0.00 0.00 332.14 179 0 0 416 0.12215 277.26 0.00 0.00 310.85 159 0 0 425 0.12825 296.29 0.00 0.00 292.66 169 0 0 427 0.13436 310.94 0.00 0.00 278.78 189 0 0 439 0.14047 252.95 0.00 0.00 267.86 181 0 0 469 0.14658 283.05 0.00 0.00 254.99 182 0 0 449 0.15268 238.22 0.00 0.00 240.05 184 0 0 467 0.15879 261.04 0.00 0.00 240.03 205 0 0 493 0.16490 224.84 0.00 0.00 215.31 184 0 0 476 0.17101 227.66 0.00 0.00 227.17 206 0 0 500 0.17711 237.28 0.00 0.00 217.05 184 0 0 498 0.18322 224.63 0.00 0.00 209.19 233 0 0 533 0.18933 250.29 0.00 0.00 211.60 180 0 0 508 0.19543 242.95 0.00 0.00 202.01 235 0 0 536 0.20154 216.56 0.00 0.00 205.27 187 0 0 526 0.20765 218.38 0.00 0.00 200.59 240 0 0 569 0.21376 208.99 0.00 0.00 190.22 203 0 0 546 0.21986 204.90 0.00 0.00 193.45 226 0 0 560 0.22597 207.21 0.00 0.00 187.75 226 0 0 572 0.23208 209.83 0.00 0.00 187.84 234 0 0 592 0.23819 199.24 0.00 0.00 174.57 231 0 0 571 0.24429 204.89 0.00 0.00 182.30 227 0 0 590 0.25040 198.83 0.00 0.00 181.93 248 0 0 590 0.25651 185.37 0.00 0.00 169.78 235 0 0 609 0.26262 181.09 0.00 0.00 154.15 250 0 0 612 0.26872 156.78 0.00 0.00 149.82 252 0 0 635 0.27483 143.49 0.00 0.00 127.37 242 0 0 618 0.28094 133.13 0.00 0.00 120.61 268 0 0 645 0.28704 153.74 0.00 0.00 127.80 239 0 0 625 0.29315 118.42 0.00 0.00 104.09 271 0 0 671 0.29926 123.46 0.00 0.00 111.73 262 0 0 632 0.30537 120.40 0.00 0.00 107.28 257 0 0 670 0.31147 112.14 0.00 0.00 97.44 266 0 0 656 0.31758 109.73 0.00 0.00 101.54 269 0 0 671 0.32369 103.74 0.00 0.00 97.40 276 0 0 706 0.32980 102.60 0.00 0.00 89.48 278 0 0 665 0.33590 97.67 0.00 0.00 86.06 275 0 0 701 0.34201 98.32 0.00 0.00 91.70 269 0 0 676 0.34812 104.66 0.00 0.00 87.28 299 0 0 710 0.35423 87.87 0.00 0.00 75.68 272 0 0 726 0.36033 102.74 0.00 0.00 82.43 271 0 0 683 0.36644 89.61 0.00 0.00 75.00 273 0 0 687 $$ number A-AX reflections less than 30.0 degrees from dir1 11698 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 29352 TRUNCATE: Normal termination Times: User: 4.8s System: 0.2s Elapsed: 0:05