TRUNCATE -------- ############################################################### ############################################################### ############################################################### ### CCP4 5.99: TRUNCATE version 5.99 : 13/05/05## ############################################################### User: briggs Run date: 21/ 6/2005 Run time: 15:50:02 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 ================================== Contents -------- Command Input Input MTZ File Output File Volume, Solvent Content etc Scale from Wilson Plot Analysis of Mean Intenity Header Information to Output MTZ File Distribution of Observed Intensity Acentric Moments of Intensity Centric Moments of intensity Cumulative Intensity Distribution Mean Amplitude vs. Resolution Anisotropic Analysis: FALLOFF ------------------------------------------------------- Command Input ------------- TITLE TRUNCATE NRESIDUE LABOUT ANOMALOUS CELL CONTENTS HEADER FALLOFF HISTORY LABIN PLOT RANGES RESOLUTION RSCALE SCALE SYMMETRY VPAT Data line--- labin F=FT2 SIGF=SIGFT2 Data line--- end No CONTENTS or NRESIDUE Key_Word given with WILSON Number of residues will be estimated from volume assuming 50% solvent. ------------------------------------------------------- Input MTZ File -------------- Dataset id missing from COLUMN records in MTZ header. Making default assignments. >>>>>> CCP4 library signal mtz:Missing or incomplete dataset information in input file. (Warning) raised in MtzGet <<<<<< OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: bar_wt_ph6_twin-0.3-p32-p3221.mtz * Title: Barnase F; FT1 (hkl + -h-kl) pseudo P64 ; FT2 (hkl kh-l) - P3221; FT3. * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 0 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: * Number of Columns = 11 * Number of Reflections = 17560 * Missing value set to NaN in input mtz file * Column Labels : H K L F SIGF FT1 SIGFT1 FT2 SIGFT2 FT3 SIGFT3 * Column Types : H H H F Q F Q F Q F Q * Associated datasets : 0 0 0 0 0 0 0 0 0 0 0 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 59.3900 59.3900 82.5900 90.0000 90.0000 120.0000 * Resolution Range : 0.00113 0.20814 ( 29.748 - 2.192 A ) * Sort Order : 0 0 0 0 0 * Space group = 'P32' (number 145) Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /home/briggs/CCP4_REMOTE/ccp4/lib/data/syminfo.lib Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /home/briggs/CCP4_REMOTE/ccp4/lib/data/syminfo.lib Reciprocal space symmetry: Space group: "P 32" Point group: "PG3" Laue group: "-3" Reference asymmetric unit: "(h>=0 and k>0) or (h=0 and k=0 and l>=0)" (change of basis may be applied) Spacegroup 145 "P 32" Original indices for reflection hkl with symmetry number ISYM Bijvoet positive ISYM ISYM ISYM ISYM ISYM 1 +h,+k,+l 3 -h-k,+h,+l 5 +k,-h-k,+l Bijvoet negative ISYM ISYM ISYM ISYM ISYM 2 -h,-k,-l 4 +h+k,-h,-l 6 -k,+h+k,-l Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /home/briggs/CCP4_REMOTE/ccp4/lib/data/syminfo.lib Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /home/briggs/CCP4_REMOTE/ccp4/lib/data/syminfo.lib Cell Dimensions: 59.39 59.39 82.59 90.00 90.00 120.00 $TEXT:Warning: $$ comment $$ WARNING: **** Beware! - Cell dimensions could permit Twinning **** $$ ------------------------------------------------------- Output MTZ File --------------- No output MTZ file written. Harvest: NO ProjectName given - no deposit file created Width of bin : 0.0035 Number of bins : 60 Limits on H,K,L.. 0 to 27 0 to 27 -37 to 37 Resolution limits in As = 29.75 2.19 as 4sinsq/lsq = 0.00113 0.20814 Resolution limits used for scaling in As = 4.00 2.19 as 4sinsq/lsq = 0.06250 0.20814 FORMATTED OLD file opened on unit 45 Logical name: ATOMSF, Filename: /home/briggs/CCP4_REMOTE/ccp4/lib/data/atomsf.lib ------------------------------------------------------- Volume, Solvent Content etc --------------------------- **** Volume solvent content etc *** **** NOTE: Following figures ASSUME 50% solvent No Contents information given in input **** Asymmetric Unit Contents Scattering Factor Constants Atom number in A.U. Atomic number (F = AA*EXP(-A*RHO) + BB*EXP(-B*RHO) + .. + CC) C 1335 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 401 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 H 2136 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 = 12696 unit cell volume = 252281.3 F000 = 47622.0 fraction of unit cell occupied by atoms = 0.503 ===== starting resolution = 29.75 finishing resolution = 2.19 resolution increment for plotting = 0.00 ------------------------------------------------------- Scale from Wilson Plot ---------------------- ******* 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. A total of 17387 reflections were included in the Wilson plot 1 1 | | * | * * | * * | * -34+ * | * | * | | * * -36+ * | * | * | * * | * | -38+ | * | * * * | * | -40+ ** l | * * o | * * * * g | * ( | F -42+ * * P | s | * * q | * ** / | M | n -44+ ( | * * f | * * * f | * * ) | * * ) -46+ | * * * * * * ** | * | * * | * 1 | 0 -48+ * * | * | 1 | | -50+ | | | * | | +--+----------+----------+----------+---------+----------+----------+---------+----------+----------+----------+--------- 0 2 4 6 8 10 12 14 16 18 20 4*sinsq/lamdbasq *10**2 WILSON PLOT (observed reflections only) WILSON PLOT for Ranges 19 - 60 Resolution range: 3.9181 2.2017 LSQ Line Gradient = -21.137325 Uncertainty in Gradient = 0.9785E+00 X Intercept = -0.2754E+01 Uncertainty in Intercept = 0.6946E-01 For a wilson plot B = - gradient SCALE = exp( - intercept). Least squares straight line gives: B = 21.137 SCALE = 15.70552 where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2) $TABLE: Wilson Plot - Suggested Bfactor 21.1: $GRAPHS: Wilson plot -Suggested Bfactor 21.1: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) $$ i nref N_unq Mn(ff) 1/resol^2 Mn(resln) Mn(FF/n_obs) ln(Mn(FF/n_obs)/Mn(ff)) Mn(FF/n_poss) lnMn(FF/n_poss)/Mn(ff) $$ 1 156 133 274288. 0.0029 18.61 1669 -5.10221 1957 -4.94270 2 208 226 268470. 0.0061 12.78 4146 -4.17057 3816 -4.25357 3 233 258 261193. 0.0098 10.09 3563 -4.29471 3218 -4.39664 4 346 334 254668. 0.0134 8.64 4558 -4.02318 4721 -3.98788 5 347 315 249617. 0.0166 7.76 3838 -4.17499 4228 -4.07824 6 458 400 243543. 0.0200 7.08 4024 -4.10299 4608 -3.96759 7 488 429 237868. 0.0236 6.51 3343 -4.26484 3803 -4.13598 8 489 447 232163. 0.0270 6.08 3922 -4.08086 4290 -3.99106 9 548 483 227301. 0.0305 5.73 3832 -4.08294 4347 -3.95668 10 528 481 222006. 0.0339 5.43 4017 -4.01228 4409 -3.91905 11 590 543 217405. 0.0373 5.18 4046 -3.98411 4396 -3.90109 12 597 561 212439. 0.0409 4.95 5069 -3.73542 5395 -3.67322 13 576 537 208366. 0.0441 4.76 5491 -3.63620 5890 -3.56609 14 666 643 203513. 0.0477 4.58 6570 -3.43324 6805 -3.39809 15 636 630 199166. 0.0512 4.42 6552 -3.41434 6615 -3.40486 16 705 642 194452. 0.0548 4.27 7118 -3.30761 7816 -3.21400 17 672 666 190839. 0.0582 4.15 7091 -3.29264 7155 -3.28367 18 678 654 187261. 0.0616 4.03 5822 -3.47078 6036 -3.43474 19 780 712 183200. 0.0651 3.92 6550 -3.33117 7175 -3.23995 20 702 678 180122. 0.0684 3.82 6448 -3.32990 6676 -3.29512 21 777 729 176427. 0.0718 3.73 6729 -3.26649 7172 -3.20273 22 852 801 172730. 0.0753 3.64 5948 -3.36863 6327 -3.30690 23 798 732 169579. 0.0788 3.56 4744 -3.57649 5171 -3.49016 24 840 786 166234. 0.0823 3.49 4687 -3.56859 5009 -3.50215 25 882 832 163210. 0.0857 3.42 4095 -3.68527 4341 -3.62692 26 858 780 160242. 0.0891 3.35 4394 -3.59648 4833 -3.50117 27 903 867 157106. 0.0927 3.28 3911 -3.69311 4073 -3.65242 28 900 819 154395. 0.0960 3.23 3842 -3.69356 4222 -3.59925 29 846 810 151641. 0.0994 3.17 3212 -3.85477 3354 -3.81128 30 990 918 149010. 0.1028 3.12 2918 -3.93326 3146 -3.85775 31 966 937 146386. 0.1064 3.07 3036 -3.87581 3130 -3.84533 32 924 849 143716. 0.1098 3.02 2955 -3.88420 3217 -3.79954 33 969 915 141170. 0.1133 2.97 2840 -3.90623 3007 -3.84889 34 1002 960 138850. 0.1167 2.93 2323 -4.09051 2425 -4.04769 35 978 942 136446. 0.1201 2.89 2431 -4.02752 2524 -3.99002 36 954 903 134218. 0.1235 2.85 2290 -4.07107 2419 -4.01613 37 1122 1074 131936. 0.1270 2.81 1809 -4.28948 1890 -4.24576 38 990 937 129756. 0.1305 2.77 1801 -4.27708 1903 -4.22206 39 1038 1020 127688. 0.1339 2.73 1820 -4.25076 1852 -4.23326 40 1089 1020 125455. 0.1376 2.70 1434 -4.47135 1531 -4.40589 41 1092 1068 123516. 0.1409 2.66 1376 -4.49736 1407 -4.47514 42 1002 972 121609. 0.1443 2.63 1405 -4.46112 1448 -4.43072 43 1080 1044 119663. 0.1477 2.60 1257 -4.55593 1300 -4.52203 44 1164 1119 117847. 0.1513 2.57 1285 -4.51834 1337 -4.47891 45 1146 1104 115919. 0.1548 2.54 1370 -4.43814 1422 -4.40080 46 990 979 114306. 0.1580 2.52 1333 -4.45169 1348 -4.44052 47 1152 1116 112583. 0.1616 2.49 1275 -4.48089 1316 -4.44914 48 1161 1146 110856. 0.1651 2.46 1105 -4.60848 1119 -4.59548 49 1176 1116 109207. 0.1685 2.44 1082 -4.61400 1141 -4.56163 50 1140 1146 107543. 0.1719 2.41 1039 -4.64002 1033 -4.64527 51 1092 1068 106067. 0.1753 2.39 1115 -4.55525 1140 -4.53303 52 1230 1206 104551. 0.1788 2.36 1027 -4.62301 1047 -4.60330 53 1176 1167 103020. 0.1822 2.34 996 -4.63914 1003 -4.63146 54 1146 1116 101584. 0.1855 2.32 1009 -4.61228 1036 -4.58576 55 1194 1183 100183. 0.1890 2.30 882 -4.73266 890 -4.72341 56 1251 1263 98752. 0.1926 2.28 935 -4.65989 926 -4.66944 57 1224 1218 97411. 0.1960 2.26 956 -4.62405 961 -4.61914 58 1248 1251 96058. 0.1995 2.24 926 -4.64164 924 -4.64404 59 1128 1134 94778. 0.2029 2.22 780 -4.80048 775 -4.80579 60 1236 1236 93502. 0.2063 2.20 849 -4.70157 849 -4.70157 $$ ------------------------------------------------------- Analysis of Mean Intensity -------------------------- Range Min. S Max. S Dmax(A) Mn(I)/w Mn(SD) Nref Nposs 1 0.00113 0.00458 14.78 1549.4 113.6 56 45 2 0.00458 0.00803 11.16 3992.5 302.1 72 76 3 0.00803 0.01148 9.33 3502.7 246.3 79 86 4 0.01148 0.01493 8.18 4454.5 307.5 118 112 5 0.01493 0.01838 7.38 3794.2 261.7 117 105 6 0.01838 0.02183 6.77 3989.3 262.7 154 134 7 0.02183 0.02528 6.29 3315.8 216.8 164 143 8 0.02528 0.02873 5.90 3921.9 261.7 163 149 9 0.02873 0.03218 5.57 3804.0 249.6 184 161 10 0.03218 0.03563 5.30 4016.6 265.5 176 161 11 0.03563 0.03908 5.06 4018.5 271.1 198 181 12 0.03908 0.04253 4.85 5069.5 342.2 199 187 13 0.04253 0.04598 4.66 5490.9 377.8 192 179 14 0.04598 0.04943 4.50 6569.9 451.9 222 215 15 0.04943 0.05288 4.35 6552.2 452.7 212 210 16 0.05288 0.05633 4.21 7117.6 476.4 235 214 17 0.05633 0.05978 4.09 7090.7 474.3 224 222 18 0.05978 0.06323 3.98 5822.5 383.9 226 218 19 0.06323 0.06668 3.87 6549.6 435.7 260 238 20 0.06668 0.07013 3.78 6447.8 443.8 234 226 21 0.07013 0.07358 3.69 6728.9 477.4 259 243 22 0.07358 0.07703 3.60 5948.3 382.8 284 267 23 0.07703 0.08048 3.52 4743.7 313.2 266 244 24 0.08048 0.08393 3.45 4687.1 312.8 280 262 25 0.08393 0.08738 3.38 4095.0 267.5 294 278 26 0.08738 0.09083 3.32 4393.9 291.0 286 260 27 0.09083 0.09428 3.26 3911.1 258.9 301 289 28 0.09428 0.09773 3.20 3841.8 258.5 300 273 29 0.09773 0.10118 3.14 3211.5 217.8 282 270 30 0.10118 0.10464 3.09 2917.6 199.6 330 306 31 0.10464 0.10809 3.04 3035.7 202.2 322 313 32 0.10809 0.11154 2.99 2955.4 198.3 308 283 33 0.11154 0.11499 2.95 2839.8 189.5 323 305 34 0.11499 0.11844 2.91 2323.1 156.4 334 320 35 0.11844 0.12189 2.86 2431.2 165.4 326 314 36 0.12189 0.12534 2.82 2289.6 154.1 318 301 37 0.12534 0.12879 2.79 1809.1 121.8 374 358 38 0.12879 0.13224 2.75 1801.4 127.8 330 313 39 0.13224 0.13569 2.71 1820.0 124.6 346 340 40 0.13569 0.13914 2.68 1434.2 98.7 363 340 41 0.13914 0.14259 2.65 1375.8 97.2 364 356 42 0.14259 0.14604 2.62 1404.5 99.2 334 324 43 0.14604 0.14949 2.59 1257.0 90.7 360 348 44 0.14949 0.15294 2.56 1285.4 92.6 388 373 45 0.15294 0.15639 2.53 1369.9 96.9 382 368 46 0.15639 0.15984 2.50 1332.7 96.4 330 327 47 0.15984 0.16329 2.47 1274.8 92.1 384 372 48 0.16329 0.16674 2.45 1104.9 82.6 387 382 49 0.16674 0.17019 2.42 1082.5 80.5 392 372 50 0.17019 0.17364 2.40 1038.6 79.0 380 382 51 0.17364 0.17709 2.38 1115.0 82.6 364 356 52 0.17709 0.18054 2.35 1027.0 77.3 410 402 53 0.18054 0.18399 2.33 995.8 75.0 392 389 54 0.18399 0.18744 2.31 1008.6 76.1 382 372 55 0.18744 0.19089 2.29 881.9 68.7 398 395 56 0.19089 0.19434 2.27 934.9 74.4 417 421 57 0.19434 0.19779 2.25 955.9 73.8 408 406 58 0.19779 0.20124 2.23 926.2 72.7 416 417 59 0.20124 0.20469 2.21 779.6 65.6 376 378 60 0.20469 0.20814 2.19 849.1 69.2 412 412 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 0.00113 14.78 56 12.5 13.0 12.2 13.6 12.1 13.4 11.3 14.4 12.9 12.6 13.2 12.3 13.2 12.2 11.8 13.1 2 0.00458 11.16 72 13.6 15.2 13.5 15.4 14.9 13.2 13.6 15.2 14.1 14.2 14.1 14.2 14.9 13.5 13.4 14.4 3 0.00803 9.33 79 14.6 14.9 14.8 14.7 14.5 15.1 14.8 14.7 14.3 15.4 14.7 14.8 14.4 15.2 14.2 15.0 4 0.01148 8.18 118 14.7 15.4 14.6 15.4 15.0 15.0 14.4 15.8 14.6 15.3 15.0 15.0 14.6 15.2 13.9 15.3 5 0.01493 7.38 117 15.4 15.7 15.1 16.2 15.5 15.6 15.4 15.7 15.4 15.7 15.8 15.3 15.5 15.6 15.5 15.6 6 0.01838 6.77 154 15.6 16.4 15.8 16.2 15.8 16.2 16.4 15.6 16.2 15.8 16.1 15.9 16.3 15.6 16.6 15.8 7 0.02183 6.29 164 14.9 15.8 14.8 15.9 15.4 15.2 14.8 15.9 15.4 15.3 15.3 15.4 15.4 15.2 14.9 15.5 8 0.02528 5.90 163 15.6 15.9 15.7 15.7 16.0 15.5 15.5 15.9 16.0 15.5 15.7 15.8 15.7 15.8 15.9 15.7 9 0.02873 5.57 184 15.4 15.6 15.5 15.5 15.0 16.0 15.3 15.7 15.3 15.7 15.4 15.5 15.4 15.6 15.1 15.6 10 0.03218 5.30 176 15.6 16.0 15.9 15.7 16.1 15.4 15.9 15.6 15.8 15.7 15.7 15.8 15.9 15.6 16.0 15.7 11 0.03563 5.06 198 15.4 15.8 15.5 15.7 15.4 15.7 15.3 15.7 15.1 16.0 15.7 15.4 15.4 15.7 14.9 15.7 12 0.03908 4.85 199 15.7 16.2 15.8 16.0 15.7 16.1 15.8 16.0 16.0 15.8 16.0 15.8 16.0 15.8 16.0 15.9 13 0.04253 4.66 192 15.5 15.9 15.5 16.0 16.0 15.4 15.7 15.8 15.6 15.8 15.7 15.7 15.5 15.9 15.6 15.8 14 0.04598 4.50 222 15.2 15.4 15.4 15.2 15.2 15.4 15.6 15.0 15.3 15.3 15.3 15.3 15.4 15.1 15.6 15.2 15 0.04943 4.35 212 15.8 15.3 15.4 15.7 15.5 15.6 15.6 15.5 15.4 15.7 15.6 15.5 15.8 15.3 15.5 15.6 16 0.05288 4.21 235 15.5 15.7 15.5 15.6 15.9 15.3 15.9 15.3 15.4 15.7 15.5 15.6 15.3 15.8 15.6 15.6 17 0.05633 4.09 224 15.7 15.7 15.7 15.7 15.5 16.0 15.6 15.9 15.8 15.7 15.9 15.5 15.7 15.8 15.9 15.7 18 0.05978 3.98 226 15.4 15.8 15.4 15.8 15.5 15.7 15.8 15.5 15.6 15.6 15.7 15.5 15.4 15.8 15.8 15.5 19 0.06323 3.87 260 15.6 15.5 15.5 15.7 15.7 15.5 15.5 15.6 15.8 15.4 15.6 15.6 16.1 15.0 15.8 15.5 20 0.06668 3.78 234 15.4 15.4 15.3 15.4 15.3 15.5 15.7 15.2 15.5 15.3 15.3 15.5 15.5 15.2 15.6 15.3 21 0.07013 3.69 259 15.2 15.6 15.0 15.8 15.5 15.3 15.2 15.5 15.2 15.6 15.4 15.4 15.4 15.3 15.0 15.5 22 0.07358 3.60 284 15.7 15.9 15.9 15.6 15.6 16.0 15.8 15.7 15.8 15.8 15.8 15.7 15.8 15.8 15.9 15.7 23 0.07703 3.52 266 15.2 15.9 15.2 15.8 15.9 15.0 15.3 15.7 15.5 15.5 15.8 15.2 15.8 15.1 15.5 15.5 24 0.08048 3.45 280 15.5 15.6 15.5 15.7 15.7 15.5 15.6 15.6 15.5 15.7 15.7 15.5 15.3 15.9 15.5 15.6 25 0.08393 3.38 294 15.8 15.4 15.6 15.6 15.5 15.8 15.5 15.6 15.6 15.6 15.6 15.5 15.4 15.7 15.6 15.6 26 0.08738 3.32 286 15.2 15.4 15.1 15.5 15.4 15.2 15.3 15.3 15.4 15.2 15.3 15.3 15.6 14.9 15.4 15.3 27 0.09083 3.26 301 15.5 15.5 15.3 15.7 15.7 15.3 15.8 15.3 15.5 15.5 15.6 15.4 15.4 15.6 15.9 15.4 28 0.09428 3.20 300 14.9 15.1 14.9 15.1 15.0 15.0 14.9 15.1 14.9 15.1 14.9 15.1 14.8 15.2 14.7 15.1 29 0.09773 3.14 282 15.1 15.3 15.3 15.1 15.0 15.4 15.1 15.3 15.0 15.4 14.8 15.5 15.3 15.1 14.6 15.4 30 0.10118 3.09 330 14.9 14.7 14.8 14.9 14.7 14.9 15.2 14.5 15.0 14.6 14.9 14.7 15.1 14.5 15.5 14.6 31 0.10464 3.04 322 15.2 15.0 15.1 15.2 15.1 15.2 15.1 15.2 15.3 15.0 15.1 15.2 15.1 15.2 15.3 15.1 32 0.10809 2.99 308 14.9 14.9 14.8 15.0 14.9 14.9 14.7 15.0 14.9 14.9 14.9 14.9 14.6 15.2 14.7 15.0 33 0.11154 2.95 323 14.8 15.3 15.0 15.1 15.5 14.5 14.8 15.3 15.2 14.9 15.2 14.9 15.5 14.5 15.1 15.0 34 0.11499 2.91 334 14.8 14.7 14.7 14.8 14.7 14.7 15.0 14.4 14.6 14.8 14.7 14.7 15.1 14.4 14.9 14.7 35 0.11844 2.86 326 14.6 14.8 14.7 14.7 14.4 15.0 14.6 14.8 14.6 14.8 14.8 14.6 14.3 15.1 14.6 14.7 36 0.12189 2.82 318 14.9 14.5 14.8 14.6 14.7 14.7 15.0 14.5 14.7 14.7 14.6 14.9 14.5 14.9 14.8 14.7 37 0.12534 2.79 374 14.5 14.6 14.4 14.8 14.4 14.8 14.8 14.4 14.6 14.6 14.5 14.7 14.8 14.4 14.7 14.6 38 0.12879 2.75 330 14.4 14.1 14.3 14.1 14.5 14.0 14.2 14.3 14.0 14.4 14.0 14.4 14.5 14.0 13.7 14.4 39 0.13224 2.71 346 14.3 14.2 14.0 14.5 14.2 14.4 14.1 14.4 14.2 14.3 14.2 14.4 13.7 14.7 13.9 14.4 40 0.13569 2.68 363 13.9 13.9 13.9 13.9 13.8 14.0 14.0 13.8 13.8 14.0 13.8 14.0 13.7 14.1 13.8 13.9 41 0.13914 2.65 364 13.6 14.0 13.7 13.9 13.6 13.9 13.9 13.7 13.6 14.0 13.7 13.9 13.9 13.6 13.6 13.8 42 0.14259 2.62 334 13.5 14.1 13.6 14.0 13.9 13.7 13.7 13.9 13.9 13.8 13.8 13.8 14.1 13.5 13.8 13.8 43 0.14604 2.59 360 13.4 13.6 13.4 13.6 13.4 13.5 13.5 13.4 13.6 13.4 13.5 13.5 13.2 13.8 13.7 13.4 44 0.14949 2.56 388 13.0 13.3 12.9 13.4 13.1 13.1 12.8 13.4 13.1 13.2 13.3 13.0 13.5 12.8 12.9 13.2 45 0.15294 2.53 382 13.6 13.6 13.6 13.6 13.6 13.6 14.0 13.2 13.4 13.7 13.6 13.6 13.5 13.7 13.9 13.5 46 0.15639 2.50 330 12.8 13.3 12.9 13.2 13.0 13.1 12.7 13.3 12.9 13.2 13.0 13.1 13.1 12.9 12.6 13.2 47 0.15984 2.47 384 13.2 13.1 13.1 13.3 13.2 13.2 13.1 13.3 13.1 13.3 13.3 13.1 12.9 13.6 13.1 13.2 48 0.16329 2.45 387 12.5 12.7 12.5 12.6 12.3 13.0 12.7 12.4 12.7 12.5 12.6 12.5 12.5 12.6 12.9 12.5 49 0.16674 2.42 392 12.6 13.0 12.5 13.1 13.1 12.5 13.2 12.4 12.9 12.6 13.0 12.5 12.2 13.3 13.4 12.5 50 0.17019 2.40 380 12.3 12.4 12.3 12.4 13.0 11.8 12.2 12.5 12.6 12.2 12.5 12.2 12.5 12.2 12.5 12.3 51 0.17364 2.38 364 12.6 12.8 12.8 12.7 12.7 12.8 13.2 12.2 12.9 12.6 13.0 12.4 12.7 12.8 13.5 12.4 52 0.17709 2.35 410 12.6 12.3 12.5 12.5 12.8 12.1 12.8 12.2 12.4 12.6 12.4 12.5 12.1 12.8 12.6 12.4 53 0.18054 2.33 392 12.3 12.7 12.4 12.7 12.8 12.3 12.3 12.7 12.9 12.1 12.9 12.2 12.4 12.6 13.2 12.3 54 0.18399 2.31 382 12.5 12.0 12.4 12.1 12.2 12.2 12.4 12.1 12.0 12.5 12.0 12.5 12.3 12.2 11.9 12.3 55 0.18744 2.29 398 11.7 12.2 11.8 12.1 12.1 11.8 11.9 12.0 11.9 12.0 11.7 12.2 12.1 11.8 11.6 12.1 56 0.19089 2.27 417 11.9 11.7 12.0 11.6 11.8 11.9 11.7 12.0 11.6 12.0 11.7 11.9 11.5 12.1 11.4 12.0 57 0.19434 2.25 408 11.9 11.9 12.0 11.8 11.9 11.8 11.8 12.0 11.9 11.8 12.1 11.6 11.5 12.3 12.0 11.8 58 0.19779 2.23 416 11.8 11.7 11.8 11.7 11.8 11.6 11.2 12.3 11.5 12.0 11.4 12.1 11.5 11.9 10.7 12.1 59 0.20124 2.21 376 10.9 10.9 10.8 11.0 10.8 11.1 10.5 11.5 10.9 10.9 10.9 10.9 10.6 11.2 10.3 11.1 60 0.20469 2.19 412 11.5 11.2 11.6 11.2 11.4 11.3 11.3 11.4 11.4 11.3 11.3 11.5 11.7 11.1 11.3 11.4 Totals: 17387 14.0 14.0 13.9 14.1 14.0 14.0 14.0 14.0 14.0 14.0 14.0 14.0 14.0 14.0 14.0 14.0 Explicit scale given Amplitudes will be scaled by 100.000 from sqrt(I) ------------------------------------------------------- Header Information to Output MTZ File ------------------------------------- No output MTZ file written. Number of reflections input = 17560 Number of terms output = 0 Number of terms rejected = 0 ( having EITHER Iobs .LT. -3.7*SDobs OR Iobs .LT. (SDobs)**2/MeanI - 4.0*SDobs ) ------------------------------------------------------- Distributions of Observed Intensity ----------------------------------- 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 Moments of Intensity ----------------------------- ACENTRIC MOMENTS OF INTENSITY ------------------------------ THEORETICAL Distribution Nref Nz(0.1 - 0.2 - 0.3 - 0.4 - 0.5 - 0.6 - 0.7 - 0.8 - 0.9 -1.0) Moment(Z2 Z3 Z4 E1 E3) 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 ----- ---- ---- ------- ------- ------- $TABLE: Acentric Moments of E for k = 1,3,4,6,8: $GRAPHS : 4th Moment of E (Expected value = 2, Perfect Twin = 1.5):0|0.208x0|5:2,14: : 1st & 3rd Moments of E (Expected values = 0.886, 1.329, Perfect twin = 0.94, 1.175):0|0.208x0|2:2,17,18: : 6th & 8th Moments of E (Expected value = 6, 24, Perfect Twin 3, 7.5):0|0.208x0|48:2,15,16: $$ Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10 MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$ $$ 1 0.0046 58 13.8 20.7 24.1 27.6 29.3 37.9 43.1 48.3 51.7 58.6 1.91 4.91 15.50 0.86 1.32 2 0.0080 80 15.0 17.5 21.2 26.2 27.5 33.8 40.0 51.2 53.8 57.5 1.40 2.31 4.25 0.94 1.15 3 0.0115 85 16.5 22.4 31.8 37.6 38.8 44.7 45.9 49.4 54.1 60.0 1.60 3.11 6.76 0.90 1.23 4 0.0149 123 11.4 18.7 23.6 26.8 31.7 39.0 44.7 47.2 51.2 58.5 1.55 2.87 5.87 0.91 1.21 5 0.0184 120 8.3 15.8 20.8 24.2 29.2 34.2 42.5 51.7 57.5 67.5 1.65 3.76 10.55 0.92 1.22 6 0.0218 157 4.5 8.9 13.4 22.9 28.0 33.8 38.9 45.2 54.8 63.1 1.53 3.09 7.35 0.93 1.19 7 0.0253 164 8.5 18.3 26.8 37.8 40.9 45.1 47.6 53.0 54.9 59.1 1.78 4.06 10.70 0.89 1.28 8 0.0287 166 3.0 7.2 10.2 17.5 29.5 35.5 42.8 46.4 54.2 59.0 1.51 3.07 7.79 0.94 1.17 9 0.0322 186 7.5 15.6 22.0 30.1 38.2 41.9 45.2 48.4 55.4 58.1 1.66 3.49 8.42 0.91 1.24 10 0.0356 176 1.7 4.0 9.1 23.9 30.1 37.5 45.5 49.4 54.0 60.2 1.58 3.41 9.27 0.94 1.20 11 0.0391 202 4.5 13.4 23.8 30.2 34.7 39.1 45.5 49.5 57.4 66.8 1.72 4.14 12.40 0.92 1.25 12 0.0425 203 3.4 8.4 14.8 21.2 28.6 35.5 41.9 53.2 56.2 61.6 1.55 3.18 7.79 0.94 1.19 13 0.0460 196 2.6 6.6 13.8 21.9 32.1 38.8 46.4 51.0 56.1 60.7 1.68 4.46 16.38 0.93 1.22 14 0.0494 229 7.9 12.7 18.8 25.8 31.9 39.7 42.8 46.7 52.0 59.0 1.60 3.35 8.41 0.92 1.21 15 0.0529 218 5.5 9.6 16.1 23.4 28.4 35.3 40.4 45.4 52.3 56.4 1.48 2.86 6.79 0.94 1.17 16 0.0563 236 5.9 9.3 12.3 20.3 32.2 39.0 46.2 48.7 53.4 59.7 1.57 3.26 8.09 0.93 1.20 17 0.0598 230 5.7 10.9 15.7 21.7 27.0 33.5 37.8 43.0 50.4 53.5 1.41 2.44 4.81 0.94 1.15 18 0.0632 230 3.9 8.7 16.1 25.2 31.3 36.5 42.2 46.5 54.8 60.9 1.50 2.91 6.65 0.94 1.18 19 0.0667 263 3.4 8.7 16.0 19.8 25.9 30.0 41.4 46.4 51.7 57.8 1.51 2.96 6.99 0.94 1.18 20 0.0701 237 5.5 13.1 19.0 23.2 33.3 35.9 46.4 52.3 55.7 59.9 1.59 3.30 8.25 0.92 1.21 21 0.0736 263 2.3 8.0 11.8 17.1 26.2 36.5 44.9 52.5 58.9 62.0 1.51 2.96 6.87 0.94 1.18 22 0.0770 287 2.8 10.8 15.0 22.6 28.2 33.1 38.3 42.9 52.3 56.8 1.50 3.05 7.99 0.94 1.18 23 0.0805 266 2.6 8.6 16.2 21.4 30.1 36.5 45.9 51.1 59.0 61.3 1.63 3.70 10.61 0.93 1.21 24 0.0839 281 1.1 8.9 14.6 25.3 33.1 39.9 45.9 53.7 60.1 64.1 1.67 3.83 10.51 0.92 1.23 25 0.0874 294 1.4 8.5 12.9 22.1 30.6 37.8 43.9 50.7 56.8 62.6 1.58 3.55 10.82 0.93 1.20 26 0.0908 286 3.8 11.9 17.8 22.0 30.1 35.0 43.4 47.6 52.1 57.7 1.56 3.15 7.50 0.93 1.20 27 0.0943 302 4.3 8.9 16.9 23.2 31.1 37.4 41.4 46.4 52.3 57.6 1.57 3.36 9.24 0.93 1.20 28 0.0977 300 3.0 10.3 18.3 26.7 32.7 38.0 45.7 49.3 54.7 58.0 1.64 3.61 9.55 0.92 1.23 29 0.1012 284 2.5 6.3 13.4 18.7 27.1 37.0 46.5 51.4 57.7 62.3 1.64 4.00 12.72 0.93 1.21 30 0.1046 330 1.8 8.5 15.2 23.9 30.0 35.5 43.9 51.5 57.0 62.7 1.62 3.71 11.10 0.93 1.21 31 0.1081 323 2.8 7.4 13.0 20.1 29.1 35.6 42.1 48.6 55.7 62.8 1.59 3.58 10.55 0.93 1.20 32 0.1115 310 2.3 9.0 18.1 24.2 30.0 36.8 44.2 51.9 56.5 61.9 1.59 3.34 8.37 0.93 1.21 33 0.1150 323 1.9 8.4 14.2 20.1 30.0 36.2 42.1 48.6 53.6 59.4 1.56 3.27 8.37 0.93 1.20 34 0.1184 336 4.2 10.4 17.9 24.7 31.5 37.8 47.6 51.8 57.7 62.5 1.60 3.45 9.30 0.93 1.21 35 0.1219 327 1.2 8.3 16.2 23.9 28.7 38.2 41.9 50.5 57.2 61.2 1.61 3.56 9.73 0.93 1.21 36 0.1253 319 2.5 6.9 15.7 22.6 30.1 37.0 44.2 51.1 55.8 62.7 1.60 3.43 8.83 0.93 1.21 37 0.1288 377 1.9 7.4 15.4 23.1 30.0 37.4 41.6 48.3 54.9 62.1 1.58 3.48 9.63 0.93 1.20 38 0.1322 331 1.2 7.3 15.1 23.0 31.1 38.4 45.0 51.4 58.3 64.0 1.77 4.87 17.84 0.92 1.25 39 0.1357 348 4.3 8.6 15.2 25.9 32.5 37.4 44.0 48.3 54.9 59.5 1.61 3.45 8.95 0.93 1.21 40 0.1391 367 4.1 8.7 14.2 19.9 28.6 37.6 45.2 49.3 56.4 63.5 1.61 3.71 11.06 0.93 1.21 41 0.1426 365 2.5 8.8 14.2 23.3 29.3 34.8 43.0 50.4 56.2 60.5 1.63 3.86 12.15 0.93 1.21 42 0.1460 337 2.7 6.2 13.4 20.8 27.3 36.8 42.1 46.6 53.7 59.6 1.54 3.23 8.58 0.94 1.19 43 0.1495 361 2.5 8.3 13.3 24.1 31.0 38.2 45.4 50.7 56.0 60.9 1.59 3.39 8.77 0.93 1.20 44 0.1529 389 3.6 10.0 18.0 24.9 34.7 40.6 47.0 49.9 57.1 62.5 1.69 3.99 11.71 0.92 1.24 45 0.1564 385 3.4 8.8 15.8 22.3 30.6 37.7 43.9 49.9 55.8 61.6 1.62 3.59 9.84 0.93 1.21 46 0.1598 335 5.4 11.0 17.6 26.6 34.0 38.2 45.4 51.0 58.2 61.2 1.67 3.96 12.04 0.92 1.23 47 0.1633 384 2.3 9.6 18.5 20.8 26.6 34.9 42.2 47.9 51.6 58.1 1.52 2.94 6.73 0.93 1.19 48 0.1667 390 3.6 8.5 18.7 24.9 33.1 38.7 44.1 48.2 53.8 59.7 1.66 3.88 11.58 0.92 1.22 49 0.1702 396 2.3 6.3 12.4 20.2 29.8 35.9 40.7 46.5 54.5 59.8 1.52 3.14 8.25 0.94 1.18 50 0.1736 383 4.4 10.2 17.5 25.1 30.0 37.6 44.1 50.9 55.4 61.4 1.63 3.70 10.55 0.93 1.22 51 0.1771 367 2.5 6.8 13.6 20.7 30.8 37.9 42.2 49.0 55.3 59.7 1.61 3.67 10.82 0.93 1.21 52 0.1805 414 3.6 8.9 14.5 22.7 28.7 35.3 42.5 51.7 58.7 62.8 1.65 4.00 12.99 0.93 1.22 53 0.1840 396 2.5 7.8 13.9 18.7 27.3 34.3 42.9 49.2 55.3 61.4 1.60 3.79 12.53 0.94 1.20 54 0.1874 384 4.7 9.1 14.3 22.4 28.4 34.6 39.8 49.2 55.5 61.7 1.58 3.45 9.43 0.93 1.20 55 0.1909 404 4.2 10.9 15.8 23.8 29.2 37.1 44.6 53.0 58.9 62.4 1.63 3.68 10.37 0.93 1.21 56 0.1943 422 3.6 8.3 12.8 18.2 23.5 32.9 43.8 48.8 54.5 62.6 1.55 3.34 9.20 0.94 1.19 57 0.1978 412 3.9 9.7 15.8 21.6 32.3 38.8 44.9 51.7 59.0 64.3 1.70 4.20 13.39 0.92 1.23 58 0.2012 426 6.3 10.3 16.4 24.4 32.6 39.2 43.9 51.4 56.1 62.0 1.61 3.48 9.14 0.93 1.21 59 0.2047 381 3.9 11.0 16.8 24.9 31.0 37.0 44.4 49.3 56.2 62.2 1.56 3.20 7.76 0.93 1.20 60 0.2081 416 4.3 9.9 15.1 21.2 27.4 33.9 41.6 50.5 56.2 61.5 1.62 3.75 11.15 0.93 1.21 $$ Totals of Observed Distributions (averages) : 17560 3.7 9.4 15.8 23.0 30.2 36.9 43.6 49.5 55.6 61.0 1.60 3.53 9.87 0.16 0.00 $TEXT:Warning: $$ comment $$ WARNING: Fourth and Sixth Moments of E show Possible Twinning **** $$ $$ ------------------------------------------------------- Cumulative Intensity Distribution --------------------------------- $TABLE: Cumulative intensity distribution: $GRAPHS :Cumulative intensity distribution (Acentric and centric) :N:1,2,3,4,5: $$ Z Acent_theor Acent_obser Centric_theor Centric_obser $$ $$ 0.0 0.0 0.0 0.0 0.0 0.1 9.5 3.7 24.8 0.0 0.2 18.1 9.4 34.5 0.0 0.3 25.9 15.8 41.6 0.0 0.4 33.0 23.0 47.3 0.0 0.5 39.3 30.2 52.1 0.0 0.6 45.1 36.9 56.1 0.0 0.7 50.3 43.6 59.7 0.0 0.8 55.1 49.5 62.9 0.0 0.9 59.3 55.6 65.7 0.0 1.0 63.2 61.0 68.3 0.0 $$ ------------------------------------------------------- Mean Amplitude vs. Resolution ----------------------------- $TABLE: Amplitude analysis against resolution: $GRAPHS:Mn(F) v. resolution:N:2,9::Mn(F/sd) v. resolution:N:2,12: $$ 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 0.0046 14.78 56 1562.18 114.76 13.61 12.73 3422.91 125.70 27.23 25.94 2 0.0080 11.16 72 4009.73 303.70 13.20 14.14 5947.75 215.44 27.61 28.77 3 0.0115 9.33 79 3502.68 246.28 14.22 14.75 5342.73 181.48 29.44 29.99 4 0.0149 8.18 118 4471.98 308.76 14.48 14.99 6121.24 205.35 29.81 30.48 5 0.0184 7.38 117 3794.24 261.69 14.50 15.56 5656.49 186.14 30.39 31.60 6 0.0218 6.77 154 4002.80 263.67 15.18 16.01 5922.22 188.76 31.37 32.51 7 0.0253 6.29 164 3315.88 216.80 15.29 15.32 5148.45 165.63 31.08 31.14 8 0.0287 5.90 163 3921.90 261.65 14.99 15.75 5900.72 191.02 30.89 31.99 9 0.0322 5.57 184 3804.05 249.62 15.24 15.48 5611.90 180.93 31.02 31.45 10 0.0356 5.30 176 4016.56 265.54 15.13 15.77 5926.10 190.14 31.17 32.03 11 0.0391 5.06 198 4018.47 271.13 14.82 15.57 5806.46 189.68 30.61 31.63 12 0.0425 4.85 199 5069.45 342.16 14.82 15.90 6662.09 215.58 30.90 32.30 13 0.0460 4.66 192 5490.91 377.77 14.54 15.71 6923.02 227.48 30.43 31.92 14 0.0494 4.50 222 6569.87 451.92 14.54 15.29 7478.05 248.57 30.08 31.08 15 0.0529 4.35 212 6552.17 452.69 14.47 15.55 7609.28 252.14 30.18 31.59 16 0.0563 4.21 235 7117.63 476.35 14.94 15.58 7823.45 254.94 30.69 31.64 17 0.0598 4.09 224 7090.73 474.32 14.95 15.72 7935.34 257.25 30.85 31.94 18 0.0632 3.98 226 5822.45 383.86 15.17 15.61 7149.37 231.17 30.93 31.71 19 0.0667 3.87 260 6549.62 435.74 15.03 15.56 7587.03 246.12 30.83 31.62 20 0.0701 3.78 234 6447.77 443.79 14.53 15.39 7407.70 246.35 30.07 31.26 21 0.0736 3.69 259 6728.92 477.44 14.09 15.38 7706.68 260.02 29.64 31.25 22 0.0770 3.60 284 5948.26 382.82 15.54 15.78 7224.66 228.49 31.62 32.04 23 0.0805 3.52 266 4743.74 313.21 15.15 15.48 6385.42 207.16 30.82 31.46 24 0.0839 3.45 280 4687.06 312.82 14.98 15.60 6328.48 205.81 30.75 31.69 25 0.0874 3.38 294 4094.98 267.46 15.31 15.59 5972.34 191.84 31.13 31.67 26 0.0908 3.32 286 4393.87 290.95 15.10 15.29 6143.63 200.80 30.60 31.07 27 0.0943 3.26 301 3911.09 258.88 15.11 15.50 5821.23 188.05 30.96 31.50 28 0.0977 3.20 300 3841.83 258.54 14.86 15.00 5706.75 189.69 30.08 30.48 29 0.1012 3.14 282 3211.54 217.81 14.74 15.20 5288.98 175.42 30.15 30.90 30 0.1046 3.09 330 2917.59 199.59 14.62 14.82 5021.06 169.43 29.63 30.12 31 0.1081 3.04 322 3035.67 202.23 15.01 15.14 5145.33 169.62 30.34 30.77 32 0.1115 2.99 308 2955.42 198.31 14.90 14.90 5053.80 168.03 30.08 30.28 33 0.1150 2.95 323 2839.81 189.51 14.98 15.04 4969.66 164.30 30.25 30.57 34 0.1184 2.91 334 2323.07 156.39 14.85 14.74 4468.20 150.00 29.79 29.97 35 0.1219 2.86 326 2431.24 165.43 14.70 14.69 4582.11 154.93 29.57 29.86 36 0.1253 2.82 318 2289.65 154.11 14.86 14.73 4451.83 149.20 29.84 29.94 37 0.1288 2.79 374 1809.11 121.75 14.86 14.60 3972.23 134.10 29.62 29.69 38 0.1322 2.75 330 1801.42 127.83 14.09 14.23 3921.29 137.57 28.50 28.96 39 0.1357 2.71 346 1819.99 124.64 14.60 14.27 3946.65 136.01 29.02 29.02 40 0.1391 2.68 363 1434.19 98.73 14.53 13.90 3530.61 124.09 28.45 28.29 41 0.1426 2.65 364 1375.77 97.23 14.15 13.77 3449.47 123.80 27.86 28.03 42 0.1460 2.62 334 1404.51 99.19 14.16 13.81 3510.05 125.36 28.00 28.12 43 0.1495 2.59 360 1257.03 90.68 13.86 13.49 3300.01 120.77 27.32 27.47 44 0.1529 2.56 388 1285.37 92.63 13.88 13.13 3297.81 123.37 26.73 26.75 45 0.1564 2.53 382 1369.92 96.88 14.14 13.60 3431.94 123.58 27.77 27.69 46 0.1598 2.50 330 1332.67 96.35 13.83 13.05 3365.81 126.37 26.64 26.58 47 0.1633 2.47 384 1274.81 92.10 13.84 13.20 3328.07 123.92 26.86 26.88 48 0.1667 2.45 387 1104.90 82.63 13.37 12.59 3072.09 119.93 25.62 25.66 49 0.1702 2.42 392 1082.47 80.50 13.45 12.80 3089.99 118.43 26.09 26.09 50 0.1736 2.40 380 1038.60 78.98 13.15 12.35 2985.09 119.12 25.06 25.19 51 0.1771 2.38 364 1114.96 82.58 13.50 12.75 3113.51 120.45 25.85 25.98 52 0.1805 2.35 410 1027.03 77.27 13.29 12.47 2976.69 117.84 25.26 25.44 53 0.1840 2.33 392 995.79 75.02 13.27 12.53 2952.89 116.15 25.42 25.54 54 0.1874 2.31 382 1008.64 76.13 13.25 12.24 2952.70 118.89 24.84 24.97 55 0.1909 2.29 398 881.91 68.65 12.85 11.95 2757.83 114.74 24.04 24.39 56 0.1943 2.27 417 934.93 74.37 12.57 11.82 2866.76 120.12 23.87 24.13 57 0.1978 2.25 408 955.89 73.77 12.96 11.88 2858.69 118.63 24.10 24.24 58 0.2012 2.23 416 926.18 72.67 12.74 11.74 2820.55 118.99 23.70 23.97 59 0.2047 2.21 376 779.62 65.61 11.88 10.91 2595.40 119.65 21.69 22.31 60 0.2081 2.19 412 849.09 69.21 12.27 11.39 2710.31 118.43 22.88 23.26 $$ TOTALS 17387 2697.18 185.37 14.55 14.00 4544.83 158.59 28.66 28.48 ------------------------------------------------------- Anisotropic Analysis: FALLOFF ----------------------------- ANALYSIS OF THE ANISOTROPY OF THE DATA ACCORDING TO THE FALLOFF PROCEDURE. -------------------------------------------------------------------------- Direction 1 is perpendicular to b* and Direction 3 Direction 2 is along b* Direction 3 is perpendicular to a* and b* $TABLE: Anisotropy analysis (FALLOFF). Barnase F; FT1 (hkl + -h-kl) pseudo P64 : $GRAPHS:Mn(F) v. resolution:A:1,2,3,4,5:: Mn(F/sd) v. resolution:A:1,6,7,8,9:: No. reflections v. resolution:A:1,10,11,12,13: $$ 1/resol^2 Mn(F(d1)) Mn(F(d2)) Mn(F(d3)) Mn(F(ov)) Mn(F/sd(d1)) Mn(F/sd(d2)) Mn(F/sd(d3)) Mn(F/sd(ov)) N(d1) N(d2) N(d3) N(ov) $$ $$ 0.00347 3186.78 2805.74 1196.56 2657.17 nan 23.66 16.52 nan 32 24 60 216 0.00694 5615.71 6112.82 3058.96 4785.89 nan nan nan nan 40 54 90 480 0.01041 4978.24 4946.94 1737.93 4238.38 nan nan 14.89 nan 60 58 84 474 0.01388 7092.30 6587.62 3685.51 5593.20 nan nan 31.39 nan 80 74 132 612 0.01735 7097.26 7394.18 3038.60 5754.70 32.75 31.29 nan nan 92 112 126 834 0.02081 5936.81 5938.13 3584.87 5743.48 33.17 32.32 nan nan 90 104 126 852 0.02428 5466.66 5403.12 4067.48 5042.58 32.43 32.55 28.80 nan 132 124 156 966 0.02775 5929.06 5749.67 3033.32 5416.25 33.21 32.20 nan nan 104 136 150 954 0.03122 5886.31 5736.54 3290.36 5533.49 31.90 31.29 23.76 nan 154 144 156 1152 0.03469 6478.74 6562.38 4032.99 5930.76 32.89 32.72 30.85 nan 100 124 192 1026 0.03816 5664.35 6109.76 2921.19 5633.26 32.95 32.75 nan nan 176 172 168 1248 0.04163 6269.42 5875.79 4664.71 5999.06 33.00 31.89 nan nan 106 148 150 1152 0.04510 7099.75 7107.63 5426.84 6748.05 nan nan 30.20 nan 186 174 228 1326 0.04857 6788.93 7400.08 5877.37 7101.99 nan nan nan nan 106 148 168 1206 0.05204 7888.75 7712.42 5700.66 7507.96 nan nan nan nan 178 190 156 1308 0.05550 8309.86 9083.86 7077.14 7779.83 nan 31.34 nan nan 150 152 192 1194 0.05897 8471.61 8793.49 5283.13 7682.43 32.41 32.21 nan nan 178 204 150 1536 0.06244 8085.39 8123.66 5689.57 7193.95 31.76 31.50 nan nan 200 200 240 1494 0.06591 7997.61 7996.65 6499.33 7363.77 nan nan nan nan 170 198 156 1410 0.06938 7967.98 7519.33 6479.94 7499.31 nan nan nan nan 198 226 258 1692 0.07285 8065.04 7810.86 5627.87 7549.70 nan nan nan nan 180 182 204 1500 0.07632 7482.05 7620.91 5296.26 7139.39 32.19 32.28 nan nan 212 228 174 1566 0.07979 6929.50 7115.55 5651.17 6600.99 31.62 31.55 28.80 31.67 184 224 276 1716 0.08326 6857.39 6649.22 5422.63 6386.99 31.66 31.34 nan nan 216 204 234 1614 0.08673 6688.92 6811.26 6208.99 6127.37 31.89 32.29 29.45 31.75 248 264 228 1812 0.09019 6342.09 6381.85 5064.14 6070.70 31.75 31.55 27.08 31.11 176 212 252 1776 0.09366 6200.40 6092.01 4653.09 5956.25 31.88 31.41 nan nan 234 236 222 1692 0.09713 5859.60 5936.22 4807.98 5644.09 30.80 30.65 27.99 30.55 272 256 276 1908 0.10060 5637.91 5333.24 5088.61 5337.01 31.19 30.95 nan nan 200 232 192 1752 0.10407 4565.71 4504.81 5774.58 4993.22 29.53 29.92 28.57 30.24 216 240 372 2004 0.10754 5199.09 5161.21 4626.50 5038.82 30.58 30.11 29.09 30.65 280 276 216 1956 0.11101 5256.99 4917.55 4981.41 5128.15 30.47 30.51 nan nan 244 260 294 1806 0.11448 5298.86 5329.23 4750.19 5048.77 30.66 31.00 26.47 30.65 206 220 228 1890 0.11795 4527.47 4634.36 3830.87 4488.48 30.52 30.45 nan nan 276 284 276 2100 0.12142 4394.13 4324.90 3780.08 4564.65 28.41 28.45 nan nan 268 264 258 1938 0.12488 4398.37 4702.78 3717.65 4422.97 29.13 30.49 28.18 29.94 228 260 240 1980 0.12835 3972.49 4188.60 3283.14 3985.99 29.45 29.83 nan nan 272 328 264 2196 0.13182 3772.42 3654.12 3787.60 3954.80 29.21 28.92 nan nan 268 248 330 2022 0.13529 3979.51 3910.84 3420.01 3908.05 28.44 28.65 nan nan 284 288 240 2136 0.13876 3568.30 3509.73 2822.21 3447.14 28.42 28.30 nan nan 250 248 288 2022 0.14223 3424.20 3272.36 3393.43 3454.45 27.24 27.13 nan nan 292 328 282 2274 0.14570 3629.57 3699.46 3336.67 3544.03 28.57 28.97 nan nan 264 288 246 2094 0.14917 3271.32 3233.33 3570.58 3338.39 26.31 26.73 nan nan 284 272 270 2130 0.15264 3570.05 3509.17 3101.14 3240.48 27.62 27.34 nan nan 300 336 318 2382 0.15611 3648.39 3686.51 2510.59 3460.97 27.49 28.30 nan nan 284 328 258 2178 0.15957 3272.83 3312.20 3268.65 3278.71 25.92 25.98 nan nan 276 272 282 2238 0.16304 3374.85 3376.19 3044.44 3310.39 26.82 26.87 24.60 26.93 300 320 264 2304 0.16651 3409.49 3181.19 3162.31 3056.62 27.35 26.27 nan nan 306 272 294 2292 0.16998 3276.17 3236.60 2707.32 3048.35 25.78 26.45 nan nan 292 360 276 2376 0.17345 3006.46 3011.60 3159.67 3005.47 24.96 24.74 nan nan 292 312 234 2226 0.17692 3003.96 2993.47 2771.76 3051.66 25.02 24.62 nan nan 280 288 294 2346 0.18039 3193.12 3041.88 2040.86 2960.52 25.57 24.87 nan nan 352 368 288 2508 0.18386 3123.74 3070.04 2451.71 2939.16 25.27 25.38 nan nan 324 308 276 2328 0.18733 2915.16 2996.20 2294.57 2918.23 23.72 24.68 nan nan 284 344 252 2352 0.19080 2913.76 2927.74 1894.16 2718.40 23.42 23.77 nan nan 276 312 264 2472 0.19426 3063.66 3069.95 2422.82 2845.26 24.33 24.52 nan nan 362 352 306 2466 0.19773 3042.11 3030.76 2368.43 2823.05 23.68 24.19 nan nan 348 336 222 2526 0.20120 2832.36 3004.38 2228.64 2751.19 23.27 24.01 nan nan 328 360 306 2520 0.20467 2538.64 2577.83 2126.85 2564.71 20.70 21.20 nan nan 280 316 270 2334 0.20814 2865.43 2882.62 2671.23 2684.30 22.34 23.07 nan nan 332 348 216 2496 $$ Average F (d1 d2 d3) + overall average: 4656.79 4675.10 3849.09 4490.11 number A-AX reflections less than 30.0 degrees from dir1 13302 number B-AX reflections less than 30.0 degrees from dir2 14140 number C-AX reflections less than 30.0 degrees from dir3 13620 number overall reflections 105360 TRUNCATE: Normal termination Times: User: 1.2s System: 0.0s Elapsed: 0:01 TRUNCATE -------- ############################################################### ############################################################### ############################################################### ### CCP4 5.99: TRUNCATE version 5.99 : 13/05/05## ############################################################### User: briggs Run date: 21/ 6/2005 Run time: 15:50:03 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 ================================== Contents -------- Command Input Input MTZ File Output File Volume, Solvent Content etc Scale from Wilson Plot Analysis of Mean Intenity Header Information to Output MTZ File Distribution of Observed Intensity Acentric Moments of Intensity Centric Moments of intensity Cumulative Intensity Distribution Mean Amplitude vs. Resolution Anisotropic Analysis: FALLOFF ------------------------------------------------------- Command Input ------------- TITLE TRUNCATE NRESIDUE LABOUT ANOMALOUS CELL CONTENTS HEADER FALLOFF HISTORY LABIN PLOT RANGES RESOLUTION RSCALE SCALE SYMMETRY VPAT Data line--- labin F=F SIGF=SIGF Data line--- end No CONTENTS or NRESIDUE Key_Word given with WILSON Number of residues will be estimated from volume assuming 50% solvent. ------------------------------------------------------- Input MTZ File -------------- Dataset id missing from COLUMN records in MTZ header. Making default assignments. >>>>>> CCP4 library signal mtz:Missing or incomplete dataset information in input file. (Warning) raised in MtzGet <<<<<< OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: bar_wt_ph6_twin-0.3-p32-p3221.mtz * Title: Barnase F; FT1 (hkl + -h-kl) pseudo P64 ; FT2 (hkl kh-l) - P3221; FT3. * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 0 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: * Number of Columns = 11 * Number of Reflections = 17560 * Missing value set to NaN in input mtz file * Column Labels : H K L F SIGF FT1 SIGFT1 FT2 SIGFT2 FT3 SIGFT3 * Column Types : H H H F Q F Q F Q F Q * Associated datasets : 0 0 0 0 0 0 0 0 0 0 0 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 59.3900 59.3900 82.5900 90.0000 90.0000 120.0000 * Resolution Range : 0.00113 0.20814 ( 29.748 - 2.192 A ) * Sort Order : 0 0 0 0 0 * Space group = 'P32' (number 145) Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /home/briggs/CCP4_REMOTE/ccp4/lib/data/syminfo.lib Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /home/briggs/CCP4_REMOTE/ccp4/lib/data/syminfo.lib Reciprocal space symmetry: Space group: "P 32" Point group: "PG3" Laue group: "-3" Reference asymmetric unit: "(h>=0 and k>0) or (h=0 and k=0 and l>=0)" (change of basis may be applied) Spacegroup 145 "P 32" Original indices for reflection hkl with symmetry number ISYM Bijvoet positive ISYM ISYM ISYM ISYM ISYM 1 +h,+k,+l 3 -h-k,+h,+l 5 +k,-h-k,+l Bijvoet negative ISYM ISYM ISYM ISYM ISYM 2 -h,-k,-l 4 +h+k,-h,-l 6 -k,+h+k,-l Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /home/briggs/CCP4_REMOTE/ccp4/lib/data/syminfo.lib Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /home/briggs/CCP4_REMOTE/ccp4/lib/data/syminfo.lib Cell Dimensions: 59.39 59.39 82.59 90.00 90.00 120.00 $TEXT:Warning: $$ comment $$ WARNING: **** Beware! - Cell dimensions could permit Twinning **** $$ ------------------------------------------------------- Output MTZ File --------------- No output MTZ file written. Harvest: NO ProjectName given - no deposit file created Width of bin : 0.0035 Number of bins : 60 Limits on H,K,L.. 0 to 27 0 to 27 -37 to 37 Resolution limits in As = 29.75 2.19 as 4sinsq/lsq = 0.00113 0.20814 Resolution limits used for scaling in As = 4.00 2.19 as 4sinsq/lsq = 0.06250 0.20814 FORMATTED OLD file opened on unit 45 Logical name: ATOMSF, Filename: /home/briggs/CCP4_REMOTE/ccp4/lib/data/atomsf.lib ------------------------------------------------------- Volume, Solvent Content etc --------------------------- **** Volume solvent content etc *** **** NOTE: Following figures ASSUME 50% solvent No Contents information given in input **** Asymmetric Unit Contents Scattering Factor Constants Atom number in A.U. Atomic number (F = AA*EXP(-A*RHO) + BB*EXP(-B*RHO) + .. + CC) C 1335 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 401 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 H 2136 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 = 12696 unit cell volume = 252281.3 F000 = 47622.0 fraction of unit cell occupied by atoms = 0.503 ===== starting resolution = 29.75 finishing resolution = 2.19 resolution increment for plotting = 0.00 ------------------------------------------------------- Scale from Wilson Plot ---------------------- ******* 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. A total of 17560 reflections were included in the Wilson plot 1 1 | | * | * * | * * -34+ * | * * | * | | | * * -36+ * | * | * | * * | * | -38+ | * | * * * | * | -40+ * ** l | * o | * * * * g | * ( | F | * P -42+ * s | * * q | * ** / | M | n -44+ ( | * f | * * * * f | * ) | * ) | * * -46+ * * * * | * * ** | * * * | * 1 | 0 -48+ * * | * | 1 | | | -50+ | | * | | +--+----------+----------+----------+---------+----------+----------+---------+----------+----------+----------+--------- 0 2 4 6 8 10 12 14 16 18 20 4*sinsq/lamdbasq *10**2 WILSON PLOT (observed reflections only) WILSON PLOT for Ranges 19 - 60 Resolution range: 3.9183 2.2017 LSQ Line Gradient = -21.125023 Uncertainty in Gradient = 0.9698E+00 X Intercept = -0.2756E+01 Uncertainty in Intercept = 0.6884E-01 For a wilson plot B = - gradient SCALE = exp( - intercept). Least squares straight line gives: B = 21.125 SCALE = 15.74320 where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2) $TABLE: Wilson Plot - Suggested Bfactor 21.1: $GRAPHS: Wilson plot -Suggested Bfactor 21.1: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) $$ 1 162 133 274258. 0.0029 18.53 1712 -5.07657 2085 -4.87932 2 232 226 268293. 0.0062 12.70 4009 -4.20346 4116 -4.17726 3 251 258 261356. 0.0098 10.11 3549 -4.29917 3453 -4.32668 4 361 334 254720. 0.0134 8.65 4615 -4.01084 4988 -3.93311 5 356 315 249603. 0.0166 7.76 3845 -4.17306 4346 -4.05070 6 467 400 243537. 0.0200 7.08 4064 -4.09313 4745 -3.93826 7 488 429 237868. 0.0236 6.51 3343 -4.26484 3803 -4.13598 8 498 447 232195. 0.0270 6.09 3928 -4.07953 4376 -3.97149 9 554 483 227288. 0.0305 5.73 3836 -4.08186 4400 -3.94471 10 528 481 222006. 0.0339 5.43 4017 -4.01228 4409 -3.91905 11 602 543 217428. 0.0373 5.18 4060 -3.98061 4501 -3.87747 12 609 561 212442. 0.0409 4.95 5080 -3.73344 5514 -3.65135 13 588 537 208382. 0.0441 4.76 5579 -3.62029 6109 -3.52956 14 687 643 203511. 0.0477 4.58 6651 -3.42103 7106 -3.35484 15 654 630 199160. 0.0512 4.42 6553 -3.41412 6803 -3.37674 16 708 642 194459. 0.0548 4.27 7143 -3.30403 7878 -3.20617 17 690 666 190855. 0.0582 4.15 7049 -3.29867 7303 -3.26326 18 690 654 187277. 0.0616 4.03 5821 -3.47103 6142 -3.41745 19 789 712 183213. 0.0651 3.92 6513 -3.33686 7217 -3.23418 20 711 678 180114. 0.0683 3.82 6385 -3.33962 6696 -3.29210 21 789 729 176437. 0.0718 3.73 6659 -3.27693 7208 -3.19784 22 861 801 172739. 0.0753 3.64 5917 -3.37390 6361 -3.30167 23 798 732 169579. 0.0788 3.56 4744 -3.57649 5171 -3.49016 24 843 786 166237. 0.0823 3.49 4705 -3.56480 5046 -3.49479 25 882 832 163210. 0.0857 3.42 4095 -3.68528 4341 -3.62692 26 858 780 160242. 0.0891 3.35 4394 -3.59648 4833 -3.50117 27 906 867 157109. 0.0927 3.28 3905 -3.69475 4080 -3.65075 28 900 819 154395. 0.0960 3.23 3842 -3.69356 4222 -3.59925 29 852 810 151644. 0.0994 3.17 3208 -3.85599 3374 -3.80543 30 990 918 149010. 0.1028 3.12 2918 -3.93326 3146 -3.85775 31 969 937 146379. 0.1064 3.07 3030 -3.87764 3133 -3.84406 32 930 849 143718. 0.1098 3.02 2944 -3.88817 3225 -3.79705 33 969 915 141170. 0.1133 2.97 2840 -3.90623 3007 -3.84889 34 1008 960 138852. 0.1167 2.93 2348 -4.07982 2465 -4.03103 35 981 942 136447. 0.1201 2.89 2431 -4.02773 2531 -3.98716 36 957 903 134212. 0.1235 2.85 2287 -4.07212 2424 -4.01404 37 1131 1074 131938. 0.1270 2.81 1811 -4.28834 1907 -4.23663 38 993 937 129757. 0.1305 2.77 1798 -4.27908 1905 -4.22103 39 1044 1020 127689. 0.1339 2.73 1823 -4.24888 1866 -4.22562 40 1101 1020 125459. 0.1376 2.70 1426 -4.47723 1539 -4.40082 41 1095 1068 123517. 0.1409 2.66 1375 -4.49763 1410 -4.47267 42 1011 972 121599. 0.1444 2.63 1396 -4.46708 1452 -4.42774 43 1083 1044 119664. 0.1477 2.60 1254 -4.55866 1300 -4.52198 44 1167 1119 117847. 0.1513 2.57 1285 -4.51888 1340 -4.47687 45 1155 1104 115921. 0.1548 2.54 1369 -4.43881 1432 -4.39365 46 1005 979 114307. 0.1580 2.52 1335 -4.45021 1370 -4.42400 47 1152 1116 112583. 0.1616 2.49 1275 -4.48089 1316 -4.44914 48 1170 1146 110857. 0.1651 2.46 1103 -4.61053 1126 -4.58981 49 1188 1116 109208. 0.1685 2.44 1082 -4.61404 1152 -4.55152 50 1149 1146 107544. 0.1719 2.41 1038 -4.64094 1040 -4.63833 51 1101 1068 106068. 0.1753 2.39 1112 -4.55777 1147 -4.52734 52 1242 1206 104551. 0.1788 2.36 1028 -4.62200 1059 -4.59259 53 1188 1167 103021. 0.1822 2.34 995 -4.63963 1013 -4.62180 54 1152 1116 101585. 0.1856 2.32 1009 -4.61211 1041 -4.58036 55 1212 1183 100183. 0.1890 2.30 880 -4.73458 902 -4.71036 56 1266 1263 98749. 0.1926 2.28 930 -4.66471 933 -4.66234 57 1236 1218 97411. 0.1960 2.26 952 -4.62839 966 -4.61372 58 1278 1251 96058. 0.1995 2.24 913 -4.65651 932 -4.63516 59 1143 1134 94778. 0.2029 2.22 779 -4.80160 785 -4.79369 60 1248 1236 93502. 0.2063 2.20 854 -4.69552 863 -4.68586 $$ ------------------------------------------------------- Analysis of Mean Intensity -------------------------- Range Min. S Max. S Dmax(A) Mn(I)/w Mn(SD) Nref Nposs 1 0.00113 0.00458 14.78 1593.7 153.4 58 45 2 0.00458 0.00803 11.16 3875.7 388.9 80 76 3 0.00803 0.01148 9.33 3493.5 323.5 85 86 4 0.01148 0.01493 8.18 4515.0 416.8 123 112 5 0.01493 0.01838 7.38 3802.4 345.9 120 105 6 0.01838 0.02183 6.77 4029.4 351.0 157 134 7 0.02183 0.02528 6.29 3315.8 286.2 164 143 8 0.02528 0.02873 5.90 3927.7 346.3 166 149 9 0.02873 0.03218 5.57 3808.2 330.4 186 161 10 0.03218 0.03563 5.30 4016.6 350.8 176 161 11 0.03563 0.03908 5.06 4033.5 359.1 202 181 12 0.03908 0.04253 4.85 5079.6 454.0 203 187 13 0.04253 0.04598 4.66 5579.4 506.2 196 179 14 0.04598 0.04943 4.50 6650.5 606.5 229 215 15 0.04943 0.05288 4.35 6553.4 600.5 218 210 16 0.05288 0.05633 4.21 7143.5 630.5 236 214 17 0.05633 0.05978 4.09 7048.7 625.5 230 222 18 0.05978 0.06323 3.98 5821.5 508.9 230 218 19 0.06323 0.06668 3.87 6512.9 573.9 263 238 20 0.06668 0.07013 3.78 6385.1 581.6 237 226 21 0.07013 0.07358 3.69 6659.4 625.1 263 243 22 0.07358 0.07703 3.60 5917.3 503.3 287 267 23 0.07703 0.08048 3.52 4743.7 413.9 266 244 24 0.08048 0.08393 3.45 4705.0 416.4 281 262 25 0.08393 0.08738 3.38 4095.0 353.1 294 278 26 0.08738 0.09083 3.32 4393.9 384.1 286 260 27 0.09083 0.09428 3.26 3904.7 341.8 302 289 28 0.09428 0.09773 3.20 3841.8 341.6 300 273 29 0.09773 0.10118 3.14 3207.7 287.4 284 270 30 0.10118 0.10464 3.09 2917.6 262.0 330 306 31 0.10464 0.10809 3.04 3030.0 266.3 323 313 32 0.10809 0.11154 2.99 2943.7 260.2 310 283 33 0.11154 0.11499 2.95 2839.8 249.9 323 305 34 0.11499 0.11844 2.91 2348.1 209.5 336 320 35 0.11844 0.12189 2.86 2430.8 217.4 327 314 36 0.12189 0.12534 2.82 2287.1 201.9 319 301 37 0.12534 0.12879 2.79 1811.2 160.4 377 358 38 0.12879 0.13224 2.75 1797.8 167.3 331 313 39 0.13224 0.13569 2.71 1823.4 164.3 348 340 40 0.13569 0.13914 2.68 1425.8 128.7 367 340 41 0.13914 0.14259 2.65 1375.4 126.6 365 356 42 0.14259 0.14604 2.62 1396.1 129.2 337 324 43 0.14604 0.14949 2.59 1253.6 118.2 361 348 44 0.14949 0.15294 2.56 1284.7 120.1 389 373 45 0.15294 0.15639 2.53 1369.0 126.5 385 368 46 0.15639 0.15984 2.50 1334.7 125.8 335 327 47 0.15984 0.16329 2.47 1274.8 119.9 384 372 48 0.16329 0.16674 2.45 1102.6 106.9 390 382 49 0.16674 0.17019 2.42 1082.4 103.9 396 372 50 0.17019 0.17364 2.40 1037.7 102.0 383 382 51 0.17364 0.17709 2.38 1112.2 106.9 367 356 52 0.17709 0.18054 2.35 1028.1 99.5 414 402 53 0.18054 0.18399 2.33 995.3 97.3 396 389 54 0.18399 0.18744 2.31 1008.8 98.6 384 372 55 0.18744 0.19089 2.29 880.2 88.1 404 395 56 0.19089 0.19434 2.27 930.4 94.3 422 421 57 0.19434 0.19779 2.25 951.8 93.4 412 406 58 0.19779 0.20124 2.23 912.5 92.2 426 417 59 0.20124 0.20469 2.21 778.8 83.4 381 378 60 0.20469 0.20814 2.19 854.2 89.2 416 412 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 0.00113 14.78 58 9.2 10.4 9.6 9.8 9.2 10.2 8.5 11.0 10.1 9.3 9.7 9.7 10.1 9.2 8.9 10.0 2 0.00458 11.16 80 10.1 11.8 10.4 11.4 11.1 10.4 10.4 11.3 10.7 10.8 10.8 10.7 11.4 10.2 10.4 10.9 3 0.00803 9.33 85 11.1 11.1 10.9 11.3 10.8 11.4 11.1 11.1 11.1 11.1 10.8 11.5 11.1 11.1 10.8 11.2 4 0.01148 8.18 123 10.8 11.2 10.9 11.1 11.1 10.9 10.7 11.4 10.5 11.4 11.0 11.0 10.9 11.0 10.1 11.2 5 0.01493 7.38 120 11.3 12.1 11.6 11.7 11.6 11.6 11.4 11.8 11.6 11.6 11.5 11.7 11.7 11.6 11.3 11.7 6 0.01838 6.77 157 11.4 11.8 11.5 11.7 11.4 11.7 11.7 11.5 11.7 11.5 11.8 11.4 11.8 11.3 11.9 11.5 7 0.02183 6.29 164 11.2 11.4 10.7 11.9 11.4 11.0 10.9 11.7 11.1 11.4 11.3 11.2 11.3 11.2 10.8 11.4 8 0.02528 5.90 166 11.9 11.5 11.6 11.9 11.9 11.6 11.5 11.9 11.8 11.7 11.8 11.7 11.8 11.7 11.7 11.8 9 0.02873 5.57 186 11.4 11.3 11.4 11.4 11.1 11.6 11.3 11.4 11.2 11.5 11.3 11.4 11.4 11.4 11.1 11.5 10 0.03218 5.30 176 11.7 11.6 11.7 11.5 11.8 11.4 11.7 11.5 11.5 11.8 11.8 11.4 11.8 11.4 11.8 11.6 11 0.03563 5.06 202 11.3 11.4 11.2 11.4 11.2 11.5 11.1 11.5 11.3 11.3 11.2 11.5 10.9 11.6 11.0 11.4 12 0.03908 4.85 203 11.8 11.6 11.7 11.8 11.6 11.8 11.5 11.9 11.8 11.7 11.8 11.6 11.7 11.7 11.7 11.7 13 0.04253 4.66 196 11.4 11.6 11.6 11.5 11.8 11.2 11.4 11.6 11.4 11.6 11.3 11.7 11.4 11.6 11.1 11.6 14 0.04598 4.50 229 11.4 11.1 11.2 11.3 11.3 11.2 11.3 11.2 11.3 11.2 11.3 11.2 11.4 11.0 11.4 11.2 15 0.04943 4.35 218 11.6 11.4 11.6 11.4 11.5 11.5 11.6 11.4 11.5 11.6 11.4 11.6 11.6 11.4 11.5 11.5 16 0.05288 4.21 236 11.5 11.5 11.5 11.5 11.7 11.4 11.8 11.3 11.4 11.6 11.3 11.7 11.5 11.6 11.5 11.5 17 0.05633 4.09 230 11.7 11.4 11.5 11.6 11.5 11.7 11.4 11.7 11.7 11.4 11.7 11.4 11.6 11.4 11.7 11.5 18 0.05978 3.98 230 11.5 11.5 11.6 11.5 11.4 11.6 11.5 11.6 11.5 11.5 11.6 11.4 11.4 11.6 11.6 11.5 19 0.06323 3.87 263 11.3 11.7 11.7 11.2 11.5 11.5 11.4 11.5 11.5 11.5 11.6 11.4 11.8 11.2 11.5 11.5 20 0.06668 3.78 237 11.2 11.4 11.5 11.2 11.2 11.4 11.6 11.1 11.3 11.4 11.3 11.3 11.5 11.1 11.5 11.3 21 0.07013 3.69 263 11.2 11.6 11.4 11.5 11.4 11.5 11.4 11.5 11.6 11.3 11.3 11.6 11.4 11.5 11.4 11.4 22 0.07358 3.60 287 11.8 11.4 11.6 11.6 11.5 11.7 11.6 11.6 11.6 11.6 11.7 11.5 11.5 11.6 11.7 11.5 23 0.07703 3.52 266 11.0 11.4 11.0 11.3 11.4 10.9 11.0 11.4 11.3 11.0 11.1 11.2 11.5 10.9 11.1 11.2 24 0.08048 3.45 281 11.4 11.4 11.4 11.4 11.5 11.3 11.3 11.4 11.3 11.5 11.3 11.4 11.3 11.4 11.2 11.4 25 0.08393 3.38 294 11.2 11.3 11.5 11.0 11.2 11.4 11.3 11.3 11.3 11.2 11.2 11.3 11.2 11.4 11.2 11.3 26 0.08738 3.32 286 11.0 11.1 10.9 11.3 11.3 10.9 11.1 11.0 11.1 11.0 11.3 10.9 11.3 10.8 11.4 11.0 27 0.09083 3.26 302 11.0 11.4 11.3 11.1 11.4 11.0 11.3 11.1 11.2 11.2 11.4 11.0 11.2 11.2 11.5 11.1 28 0.09428 3.20 300 10.8 11.0 11.0 10.9 11.0 10.8 10.8 11.0 11.0 10.9 10.8 11.0 10.8 11.0 10.8 11.0 29 0.09773 3.14 284 11.0 10.8 11.0 10.8 10.7 11.1 10.8 11.0 10.7 11.0 10.7 11.1 10.9 10.9 10.4 11.0 30 0.10118 3.09 330 10.4 10.8 10.8 10.3 10.4 10.8 10.8 10.3 10.6 10.5 10.7 10.4 10.7 10.3 11.0 10.4 31 0.10464 3.04 323 11.1 10.8 11.0 11.0 10.9 11.0 10.9 11.0 11.1 10.9 11.0 11.0 11.0 10.9 11.0 11.0 32 0.10809 2.99 310 10.8 10.9 10.9 10.8 10.9 10.8 10.6 11.1 10.9 10.8 10.8 10.9 10.6 11.1 10.6 10.9 33 0.11154 2.95 323 11.0 10.9 10.8 11.2 11.3 10.6 11.0 11.0 11.1 10.9 11.1 10.8 11.4 10.6 11.2 10.9 34 0.11499 2.91 336 10.6 10.6 10.8 10.4 10.5 10.6 10.9 10.3 10.5 10.7 10.6 10.6 10.9 10.3 10.8 10.5 35 0.11844 2.86 327 10.7 10.7 10.7 10.8 10.5 10.9 10.7 10.7 10.8 10.6 10.4 11.0 10.5 10.9 10.5 10.8 36 0.12189 2.82 319 10.9 10.4 10.7 10.6 10.7 10.7 10.8 10.6 10.6 10.8 10.6 10.8 10.5 10.8 10.6 10.7 37 0.12534 2.79 377 10.4 10.6 10.4 10.5 10.4 10.6 10.6 10.3 10.6 10.4 10.4 10.6 10.7 10.2 10.7 10.4 38 0.12879 2.75 331 10.5 10.2 10.5 10.2 10.5 10.2 10.3 10.4 10.4 10.3 10.1 10.7 10.5 10.2 9.9 10.5 39 0.13224 2.71 348 10.0 10.4 10.2 10.2 10.3 10.2 10.2 10.3 10.3 10.2 10.1 10.4 9.8 10.6 10.0 10.3 40 0.13569 2.68 367 10.2 10.0 10.1 10.1 10.0 10.2 10.1 10.1 10.0 10.2 10.1 10.1 9.9 10.3 10.0 10.1 41 0.13914 2.65 365 10.0 9.9 9.7 10.3 9.8 10.1 10.1 9.9 10.1 9.8 9.7 10.2 10.2 9.8 10.0 10.0 42 0.14259 2.62 337 9.9 10.2 9.8 10.3 10.1 9.9 10.0 10.1 10.0 10.1 10.1 9.9 10.3 9.7 10.0 10.1 43 0.14604 2.59 361 9.5 9.9 9.8 9.5 9.5 9.8 9.7 9.7 9.7 9.7 9.6 9.7 9.4 10.0 9.7 9.7 44 0.14949 2.56 389 9.3 9.5 9.3 9.6 9.5 9.4 9.2 9.6 9.4 9.4 9.5 9.3 9.7 9.2 9.3 9.5 45 0.15294 2.53 385 9.8 10.0 10.0 9.8 9.9 9.9 10.2 9.6 10.0 9.8 9.6 10.1 9.8 9.9 10.1 9.8 46 0.15639 2.50 335 9.3 9.6 9.4 9.6 9.4 9.5 9.1 9.7 9.5 9.4 9.4 9.5 9.5 9.4 9.2 9.5 47 0.15984 2.47 384 9.5 9.8 9.7 9.5 9.7 9.6 9.4 9.9 9.8 9.5 9.5 9.8 9.5 9.8 9.3 9.7 48 0.16329 2.45 390 9.2 9.2 9.1 9.3 8.9 9.5 9.2 9.1 9.1 9.2 9.3 9.0 9.1 9.3 9.3 9.1 49 0.16674 2.42 396 8.9 9.6 9.3 9.2 9.4 9.1 9.5 8.9 9.4 9.0 9.3 9.1 8.9 9.6 9.7 9.0 50 0.17019 2.40 383 9.0 8.9 8.9 9.0 9.3 8.5 8.9 9.0 9.1 8.8 9.1 8.8 9.0 8.9 9.2 8.8 51 0.17364 2.38 367 9.5 9.3 9.3 9.5 9.3 9.5 9.7 9.0 9.5 9.2 9.4 9.3 9.4 9.3 9.9 9.2 52 0.17709 2.35 414 9.0 9.1 9.3 8.7 9.3 8.8 9.4 8.8 9.0 9.1 8.9 9.2 8.8 9.3 9.2 9.0 53 0.18054 2.33 396 9.0 9.2 9.0 9.1 9.2 8.9 9.0 9.1 9.4 8.8 9.3 8.8 9.0 9.1 9.6 8.9 54 0.18399 2.31 384 9.0 8.9 9.1 8.8 9.0 8.9 9.0 8.9 8.6 9.4 9.0 9.0 9.0 8.9 8.6 9.1 55 0.18744 2.29 404 8.7 8.7 8.5 8.9 8.7 8.6 8.7 8.7 8.5 8.9 8.8 8.6 8.7 8.6 8.5 8.7 56 0.19089 2.27 422 8.7 8.4 8.8 8.3 8.5 8.6 8.5 8.6 8.6 8.5 8.4 8.8 8.4 8.8 8.3 8.6 57 0.19434 2.25 412 8.7 8.4 8.6 8.6 8.7 8.5 8.5 8.7 8.7 8.5 8.6 8.6 8.3 8.8 8.6 8.6 58 0.19779 2.23 426 8.5 8.6 8.6 8.5 8.5 8.6 8.1 9.0 8.3 8.8 8.5 8.6 8.3 8.7 7.9 8.8 59 0.20124 2.21 381 7.8 8.1 8.0 7.9 7.7 8.1 7.6 8.4 8.0 7.9 7.9 8.0 7.7 8.2 7.5 8.1 60 0.20469 2.19 416 8.4 8.3 8.5 8.2 8.4 8.3 8.3 8.4 8.4 8.3 8.3 8.4 8.6 8.1 8.3 8.4 Totals: 17560 10.2 10.2 10.2 10.2 10.2 10.2 10.2 10.2 10.2 10.2 10.2 10.2 10.2 10.2 10.2 10.2 Explicit scale given Amplitudes will be scaled by 100.000 from sqrt(I) ------------------------------------------------------- Header Information to Output MTZ File ------------------------------------- No output MTZ file written. Number of reflections input = 17560 Number of terms output = 0 Number of terms rejected = 0 ( having EITHER Iobs .LT. -3.7*SDobs OR Iobs .LT. (SDobs)**2/MeanI - 4.0*SDobs ) ------------------------------------------------------- Distributions of Observed Intensity ----------------------------------- 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 Moments of Intensity ----------------------------- ACENTRIC MOMENTS OF INTENSITY ------------------------------ THEORETICAL Distribution Nref Nz(0.1 - 0.2 - 0.3 - 0.4 - 0.5 - 0.6 - 0.7 - 0.8 - 0.9 -1.0) Moment(Z2 Z3 Z4 E1 E3) 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 ----- ---- ---- ------- ------- ------- $TABLE: Acentric Moments of E for k = 1,3,4,6,8: $GRAPHS : 4th Moment of E (Expected value = 2, Perfect Twin = 1.5):0|0.208x0|5:2,14: : 1st & 3rd Moments of E (Expected values = 0.886, 1.329, Perfect twin = 0.94, 1.175):0|0.208x0|2:2,17,18: : 6th & 8th Moments of E (Expected value = 6, 24, Perfect Twin 3, 7.5):0|0.208x0|48:2,15,16: $$ Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10 MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$ $$ 1 0.0046 58 12.1 22.4 24.1 29.3 29.3 41.4 46.6 55.2 58.6 58.6 1.92 4.88 14.92 0.86 1.33 2 0.0080 80 7.5 13.8 17.5 22.5 25.0 36.2 40.0 50.0 52.5 52.5 1.49 2.61 5.03 0.92 1.19 3 0.0115 85 11.8 24.7 34.1 38.8 43.5 45.9 48.2 51.8 55.3 56.5 1.80 3.98 9.85 0.88 1.29 4 0.0149 123 12.2 18.7 25.2 28.5 32.5 39.8 44.7 49.6 52.0 58.5 1.67 3.39 7.66 0.89 1.25 5 0.0184 120 10.0 20.0 26.7 27.5 30.0 40.0 45.8 54.2 59.2 62.5 1.76 4.25 12.49 0.90 1.26 6 0.0218 157 7.6 15.9 21.7 28.7 34.4 39.5 45.2 52.9 58.0 64.3 1.74 3.93 10.10 0.90 1.26 7 0.0253 164 14.0 24.4 31.7 43.3 48.2 51.8 53.7 56.7 59.1 61.6 2.01 5.22 15.30 0.86 1.35 8 0.0287 166 4.2 10.2 16.3 24.7 31.3 41.6 48.2 52.4 57.2 62.0 1.68 3.81 10.28 0.92 1.24 9 0.0322 186 11.3 23.7 29.0 37.1 41.9 46.8 51.1 53.8 58.1 59.1 1.94 5.01 15.30 0.88 1.32 10 0.0356 176 6.8 14.2 18.8 29.5 35.2 42.0 47.7 54.5 58.5 68.2 1.88 5.18 17.97 0.90 1.29 11 0.0391 202 8.9 17.3 26.7 36.1 43.6 47.5 50.5 54.5 57.9 64.9 1.98 5.46 17.83 0.88 1.33 12 0.0425 203 7.4 16.3 26.1 31.5 37.9 41.9 47.3 53.7 59.1 62.1 1.87 4.87 15.24 0.90 1.30 13 0.0460 196 7.1 12.2 18.9 28.6 41.3 46.9 52.0 56.1 59.7 62.2 1.89 5.22 18.46 0.90 1.29 14 0.0494 229 10.5 17.0 24.5 31.4 38.4 46.3 50.7 55.0 58.1 63.8 1.95 5.23 16.54 0.88 1.32 15 0.0529 218 8.7 15.1 22.9 32.1 42.2 44.0 45.4 50.0 56.9 60.6 1.77 4.21 12.12 0.90 1.27 16 0.0563 236 10.2 16.5 20.8 28.8 36.0 42.4 48.7 54.7 58.9 64.0 1.77 4.12 11.17 0.90 1.27 17 0.0598 230 8.7 15.7 20.9 28.3 33.0 40.9 47.0 49.6 54.8 57.8 1.66 3.56 8.94 0.91 1.24 18 0.0632 230 6.1 14.8 26.1 32.2 37.4 40.9 45.2 53.9 59.1 63.0 1.79 4.44 13.51 0.90 1.27 19 0.0667 263 7.6 15.2 22.1 27.4 34.6 39.5 46.0 49.0 52.1 55.5 1.74 4.21 12.52 0.91 1.26 20 0.0701 237 8.9 18.1 27.4 32.9 42.6 46.0 54.4 58.6 62.9 65.4 1.95 5.08 15.38 0.88 1.33 21 0.0736 263 5.3 15.6 23.6 28.9 34.6 43.3 47.9 54.8 58.6 63.5 1.84 4.70 14.56 0.90 1.28 22 0.0770 287 4.9 15.3 21.3 27.9 36.2 40.8 44.3 50.2 55.7 59.6 1.77 4.43 13.93 0.91 1.26 23 0.0805 266 8.6 17.3 28.9 35.3 38.0 46.2 50.0 55.3 62.4 64.3 1.96 5.35 17.57 0.89 1.32 24 0.0839 281 7.1 17.8 27.0 33.1 39.1 45.2 50.5 57.7 60.1 66.5 1.99 5.60 19.00 0.89 1.33 25 0.0874 294 8.8 17.7 23.5 32.3 38.8 45.9 50.7 54.1 57.5 61.6 1.88 5.29 21.21 0.89 1.30 26 0.0908 286 9.8 18.9 27.3 32.5 39.5 44.1 49.0 52.1 56.6 60.8 1.86 4.65 13.98 0.89 1.30 27 0.0943 302 10.9 18.5 29.5 35.8 41.4 45.7 50.0 55.0 58.3 61.6 2.04 6.24 24.90 0.88 1.34 28 0.0977 300 8.0 20.7 27.3 35.0 40.7 48.0 53.7 57.3 59.7 63.3 2.05 6.12 22.94 0.88 1.35 29 0.1012 284 9.9 16.5 22.9 29.9 36.6 43.0 49.6 55.6 60.2 62.7 2.00 6.18 24.74 0.89 1.32 30 0.1046 330 10.9 21.8 26.7 33.9 37.6 43.6 48.8 57.0 61.5 64.8 2.02 6.14 24.94 0.88 1.34 31 0.1081 323 7.4 16.1 24.1 33.1 37.8 42.7 48.9 52.9 56.7 62.5 1.92 5.52 20.81 0.90 1.30 32 0.1115 310 7.1 14.2 24.2 31.9 37.4 44.5 49.7 57.4 60.6 63.5 1.86 4.72 14.15 0.90 1.29 33 0.1150 323 6.5 16.7 25.4 32.8 38.7 43.0 48.3 53.6 58.2 59.1 1.84 4.70 14.63 0.90 1.29 34 0.1184 336 11.9 19.6 26.5 34.2 38.1 45.5 50.0 55.7 58.3 62.8 1.96 5.67 21.27 0.89 1.32 35 0.1219 327 6.4 17.4 24.2 31.8 37.3 43.4 49.5 54.1 60.6 65.7 1.94 5.36 18.25 0.89 1.31 36 0.1253 319 8.8 14.4 21.6 30.1 35.7 40.4 47.0 53.3 59.2 65.5 1.87 4.89 15.60 0.90 1.29 37 0.1288 377 7.7 15.6 24.1 33.2 41.4 48.0 51.5 54.4 58.9 62.9 1.95 5.39 18.08 0.89 1.32 38 0.1322 331 7.6 13.9 22.1 31.4 38.7 44.1 49.5 54.4 58.9 64.4 2.09 7.14 32.75 0.89 1.34 39 0.1357 348 9.8 17.5 29.3 35.9 39.9 44.3 48.3 54.0 57.8 62.6 1.97 5.47 18.54 0.88 1.33 40 0.1391 367 7.9 15.3 23.2 29.2 36.2 43.3 48.5 54.5 59.7 62.1 1.85 4.94 16.88 0.90 1.29 41 0.1426 365 9.0 20.0 26.0 32.9 40.0 43.3 47.9 51.8 56.7 60.0 1.98 5.86 22.04 0.89 1.32 42 0.1460 337 6.8 13.1 22.3 30.3 38.6 43.9 46.3 53.1 56.7 59.6 1.83 4.93 17.39 0.90 1.28 43 0.1495 361 8.3 20.2 26.6 35.2 42.4 47.4 51.8 56.0 60.7 63.7 2.02 5.89 21.34 0.89 1.34 44 0.1529 389 12.3 22.6 30.6 37.5 42.9 47.6 51.7 55.5 59.9 63.5 2.12 6.64 26.59 0.87 1.37 45 0.1564 385 7.3 17.1 24.7 32.2 39.2 45.2 50.1 55.3 60.5 65.2 1.97 5.56 19.42 0.89 1.32 46 0.1598 335 10.7 20.0 25.4 33.1 40.3 46.6 50.1 54.3 59.1 63.9 2.00 5.74 20.57 0.88 1.33 47 0.1633 384 9.1 16.1 24.0 31.5 38.3 44.8 48.7 54.4 57.3 62.2 1.83 4.59 14.15 0.89 1.29 48 0.1667 390 9.2 15.9 26.4 34.1 39.5 44.6 50.5 55.9 59.0 61.8 1.99 6.02 24.65 0.89 1.33 49 0.1702 396 7.3 16.7 23.2 28.5 36.6 43.4 49.0 54.8 59.6 63.1 1.95 5.73 22.37 0.89 1.31 50 0.1736 383 10.2 18.5 26.6 35.8 42.0 47.5 53.0 57.2 60.8 62.9 2.01 5.96 22.90 0.88 1.34 51 0.1771 367 6.3 14.7 22.3 28.9 36.0 42.2 48.0 51.2 56.1 59.1 1.90 5.64 23.07 0.90 1.30 52 0.1805 414 9.2 18.1 25.4 30.7 37.7 46.4 51.9 56.3 59.2 63.3 2.05 6.55 28.00 0.89 1.34 53 0.1840 396 8.1 15.4 23.2 30.3 35.6 43.2 49.2 54.3 58.8 63.1 2.00 6.43 28.88 0.90 1.32 54 0.1874 384 8.1 14.1 22.1 32.6 39.1 43.5 48.4 53.6 58.9 62.5 1.92 5.40 19.63 0.89 1.30 55 0.1909 404 8.7 16.6 26.7 35.1 39.6 46.0 50.2 55.9 61.1 64.6 2.01 5.98 22.33 0.89 1.33 56 0.1943 422 10.2 19.4 26.3 29.9 33.9 40.3 48.3 53.3 56.9 61.4 1.95 5.78 22.53 0.89 1.31 57 0.1978 412 9.7 19.9 28.6 34.0 40.8 46.1 50.7 54.4 59.5 63.3 2.05 6.11 22.40 0.88 1.35 58 0.2012 426 10.6 16.2 24.6 31.9 41.1 45.5 49.8 53.3 57.7 63.1 1.97 5.63 20.03 0.89 1.32 59 0.2047 381 10.8 21.3 26.5 33.3 41.2 45.1 48.8 54.3 59.1 62.2 1.91 4.96 15.32 0.89 1.31 60 0.2081 416 9.4 15.6 22.6 30.0 35.3 41.3 48.6 56.2 60.3 63.2 1.94 5.62 20.90 0.89 1.31 $$ Totals of Observed Distributions (averages) : 17560 8.8 17.2 24.9 32.1 38.4 44.3 49.3 54.4 58.7 62.6 1.93 5.39 19.29 0.15 0.00 $$ ------------------------------------------------------- Cumulative Intensity Distribution --------------------------------- $TABLE: Cumulative intensity distribution: $GRAPHS :Cumulative intensity distribution (Acentric and centric) :N:1,2,3,4,5: $$ Z Acent_theor Acent_obser Centric_theor Centric_obser $$ $$ 0.0 0.0 0.0 0.0 0.0 0.1 9.5 8.8 24.8 0.0 0.2 18.1 17.2 34.5 0.0 0.3 25.9 24.9 41.6 0.0 0.4 33.0 32.1 47.3 0.0 0.5 39.3 38.4 52.1 0.0 0.6 45.1 44.3 56.1 0.0 0.7 50.3 49.3 59.7 0.0 0.8 55.1 54.4 62.9 0.0 0.9 59.3 58.7 65.7 0.0 1.0 63.2 62.6 68.3 0.0 $$ ------------------------------------------------------- Mean Amplitude vs. Resolution ----------------------------- $TABLE: Amplitude analysis against resolution: $GRAPHS:Mn(F) v. resolution:N:2,9::Mn(F/sd) v. resolution:N:2,12: $$ 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 0.0046 14.78 58 1606.01 154.87 10.37 9.71 3461.69 166.28 20.82 19.90 2 0.0080 11.16 80 3891.15 390.82 9.96 10.76 5759.51 274.65 20.97 22.01 3 0.0115 9.33 85 3493.52 323.57 10.80 11.10 5195.75 231.99 22.40 22.69 4 0.0149 8.18 123 4531.72 418.36 10.83 10.99 6004.76 268.81 22.34 22.46 5 0.0184 7.38 120 3802.44 345.97 10.99 11.63 5556.44 241.08 23.05 23.75 6 0.0218 6.77 157 4042.67 352.35 11.47 11.59 5743.95 244.61 23.48 23.67 7 0.0253 6.29 164 3315.88 286.25 11.58 11.25 4980.73 212.89 23.40 22.99 8 0.0287 5.90 166 3927.66 346.30 11.34 11.74 5753.03 245.94 23.39 23.97 9 0.0322 5.57 186 3808.24 330.45 11.52 11.36 5413.98 231.64 23.37 23.21 10 0.0356 5.30 176 4016.56 350.84 11.45 11.62 5711.83 243.10 23.50 23.73 11 0.0391 5.06 202 4033.51 359.08 11.23 11.33 5605.98 243.81 22.99 23.14 12 0.0425 4.85 203 5079.57 454.01 11.19 11.72 6386.17 273.85 23.32 23.92 13 0.0460 4.66 196 5579.42 506.17 11.02 11.51 6736.94 293.94 22.92 23.50 14 0.0494 4.50 229 6650.52 606.54 10.96 11.24 7211.16 318.64 22.63 22.97 15 0.0529 4.35 218 6553.40 600.52 10.91 11.51 7298.33 320.40 22.78 23.50 16 0.0563 4.21 236 7143.45 630.49 11.33 11.51 7604.75 328.13 23.18 23.52 17 0.0598 4.09 230 7048.71 625.49 11.27 11.55 7626.45 328.92 23.19 23.59 18 0.0632 3.98 230 5821.48 508.92 11.44 11.53 6904.57 296.49 23.29 23.55 19 0.0667 3.87 263 6512.91 573.93 11.35 11.47 7322.52 315.20 23.23 23.43 20 0.0701 3.78 237 6385.12 581.62 10.98 11.32 7053.54 311.13 22.67 23.13 21 0.0736 3.69 263 6659.43 625.15 10.65 11.44 7370.67 327.94 22.48 23.36 22 0.0770 3.60 287 5917.30 503.26 11.76 11.60 6994.74 294.31 23.77 23.69 23 0.0805 3.52 266 4743.74 413.91 11.46 11.17 6101.05 264.86 23.03 22.82 24 0.0839 3.45 281 4704.95 416.40 11.30 11.38 6089.17 264.74 23.00 23.25 25 0.0874 3.38 294 4094.98 353.11 11.60 11.27 5726.75 245.82 23.30 23.03 26 0.0908 3.32 286 4393.87 384.10 11.44 11.07 5900.02 257.78 22.89 22.63 27 0.0943 3.26 302 3904.72 341.80 11.42 11.18 5526.88 239.42 23.08 22.85 28 0.0977 3.20 300 3841.83 341.58 11.25 10.92 5455.77 242.37 22.51 22.32 29 0.1012 3.14 284 3207.68 287.42 11.16 10.89 5039.50 225.19 22.38 22.27 30 0.1046 3.09 330 2917.59 262.05 11.13 10.55 4755.80 217.17 21.90 21.59 31 0.1081 3.04 323 3029.98 266.27 11.38 10.98 4931.33 217.80 22.64 22.45 32 0.1115 2.99 310 2943.74 260.15 11.32 10.86 4863.18 216.48 22.47 22.20 33 0.1150 2.95 323 2839.81 249.87 11.37 10.98 4786.36 211.17 22.67 22.45 34 0.1184 2.91 336 2348.05 209.50 11.21 10.59 4294.00 195.05 22.01 21.66 35 0.1219 2.86 327 2430.77 217.36 11.18 10.72 4395.33 198.91 22.10 21.93 36 0.1253 2.82 319 2287.13 201.92 11.33 10.69 4282.40 193.06 22.18 21.87 37 0.1288 2.79 377 1811.19 160.45 11.29 10.49 3795.83 173.42 21.89 21.46 38 0.1322 2.75 331 1797.84 167.26 10.75 10.36 3775.93 178.01 21.21 21.21 39 0.1357 2.71 348 1823.42 164.25 11.10 10.25 3768.84 175.91 21.43 20.98 40 0.1391 2.68 367 1425.82 128.70 11.08 10.10 3398.39 160.88 21.12 20.69 41 0.1426 2.65 365 1375.40 126.60 10.86 9.98 3295.85 159.79 20.63 20.44 42 0.1460 2.62 337 1396.06 129.18 10.81 10.04 3371.80 162.07 20.80 20.57 43 0.1495 2.59 361 1253.61 118.21 10.61 9.69 3133.52 155.58 20.14 19.87 44 0.1529 2.56 389 1284.68 120.07 10.70 9.43 3122.16 159.01 19.63 19.34 45 0.1564 2.53 385 1369.02 126.47 10.82 9.87 3288.44 159.99 20.55 20.22 46 0.1598 2.50 335 1334.67 125.80 10.61 9.46 3216.49 164.48 19.56 19.40 47 0.1633 2.47 384 1274.81 119.91 10.63 9.64 3192.35 160.23 19.92 19.77 48 0.1667 2.45 390 1102.64 106.90 10.31 9.17 2944.06 155.80 18.90 18.81 49 0.1702 2.42 396 1082.43 103.93 10.41 9.24 2942.76 153.99 19.11 18.97 50 0.1736 2.40 383 1037.66 101.98 10.18 8.92 2842.52 154.50 18.40 18.33 51 0.1771 2.38 367 1112.16 106.91 10.40 9.37 3002.73 156.58 19.18 19.23 52 0.1805 2.35 414 1028.06 99.48 10.33 9.06 2838.64 152.96 18.56 18.59 53 0.1840 2.33 396 995.31 97.26 10.23 9.07 2826.94 151.34 18.68 18.63 54 0.1874 2.31 384 1008.82 98.61 10.23 8.95 2842.05 154.69 18.37 18.39 55 0.1909 2.29 404 880.22 88.11 9.99 8.68 2633.04 149.10 17.66 17.85 56 0.1943 2.27 422 930.41 94.34 9.86 8.56 2714.62 155.90 17.41 17.59 57 0.1978 2.25 412 951.75 93.35 10.20 8.60 2711.00 154.09 17.59 17.68 58 0.2012 2.23 426 912.51 92.20 9.90 8.54 2678.59 153.55 17.44 17.57 59 0.2047 2.21 381 778.75 83.36 9.34 7.95 2471.31 155.81 15.86 16.37 60 0.2081 2.19 416 854.25 89.20 9.58 8.35 2610.87 154.55 16.89 17.17 $$ TOTALS 17560 2700.60 244.28 11.06 10.19 4365.02 204.44 21.35 20.87 ------------------------------------------------------- Anisotropic Analysis: FALLOFF ----------------------------- ANALYSIS OF THE ANISOTROPY OF THE DATA ACCORDING TO THE FALLOFF PROCEDURE. -------------------------------------------------------------------------- Direction 1 is perpendicular to b* and Direction 3 Direction 2 is along b* Direction 3 is perpendicular to a* and b* $TABLE: Anisotropy analysis (FALLOFF). Barnase F; FT1 (hkl + -h-kl) pseudo P64 : $GRAPHS:Mn(F) v. resolution:A:1,2,3,4,5:: Mn(F/sd) v. resolution:A:1,6,7,8,9:: No. reflections v. resolution:A:1,10,11,12,13: $$ 1/resol^2 Mn(F(d1)) Mn(F(d2)) Mn(F(d3)) Mn(F(ov)) Mn(F/sd(d1)) Mn(F/sd(d2)) Mn(F/sd(d3)) Mn(F/sd(ov)) N(d1) N(d2) N(d3) N(ov) $$ $$ 0.00347 3355.25 2769.33 1196.56 2714.88 19.68 17.98 12.58 17.23 32 24 60 216 0.00694 5615.80 6153.89 3379.44 4997.22 22.82 21.75 16.86 21.09 40 54 90 480 0.01041 5880.20 5902.34 1736.09 4738.00 23.65 23.31 11.33 20.07 60 58 84 474 0.01388 7192.07 6525.48 3640.39 5714.96 22.08 21.26 23.61 22.77 80 74 132 612 0.01735 6842.89 7216.70 3119.69 5753.54 23.99 23.14 19.35 23.10 92 112 126 834 0.02081 5591.02 5631.06 3836.68 5683.84 23.74 23.13 17.16 22.80 90 104 126 852 0.02428 5256.37 5210.60 4022.10 4952.81 23.68 23.78 21.67 23.07 132 124 156 966 0.02775 5709.56 5581.27 3646.59 5377.28 24.68 23.97 20.35 23.38 104 136 150 954 0.03122 5663.24 5609.23 3156.34 5350.55 23.39 23.28 17.74 22.78 154 144 156 1152 0.03469 6136.39 6331.56 3836.76 5765.71 23.76 23.87 22.58 23.51 100 124 192 1026 0.03816 5392.61 5856.54 3387.04 5533.02 23.92 23.90 19.13 22.99 176 172 168 1248 0.04163 6050.83 5738.30 5281.53 5870.22 24.40 23.91 23.07 23.88 106 148 150 1152 0.04510 7038.85 7139.72 5239.92 6703.11 23.55 23.58 22.30 23.71 186 174 228 1326 0.04857 6714.13 7149.91 6208.11 6998.57 23.19 22.60 19.99 22.70 106 148 168 1206 0.05204 7958.27 7792.81 5900.73 7451.94 24.10 23.64 21.80 23.48 178 190 156 1308 0.05550 8148.60 8841.73 7304.92 7646.55 23.65 23.11 22.11 23.18 150 152 192 1194 0.05897 8130.43 8509.56 6658.72 7578.88 23.91 23.91 21.92 23.79 178 204 150 1536 0.06244 7745.70 7813.17 6212.32 7071.06 23.40 23.52 20.91 23.38 200 200 240 1494 0.06591 7667.20 7792.90 6687.12 7156.49 24.10 24.18 22.71 23.84 170 198 156 1410 0.06938 7637.21 7264.71 6408.39 7237.21 23.59 22.78 21.78 23.07 198 226 258 1692 0.07285 7783.09 7555.79 6034.16 7361.18 23.64 23.37 20.15 23.14 180 182 204 1500 0.07632 7245.18 7410.85 5785.22 6985.35 23.82 23.95 21.96 23.75 212 228 174 1566 0.07979 6632.56 6866.15 5486.84 6340.90 23.11 23.29 21.37 23.17 184 224 276 1716 0.08326 6561.07 6368.90 5374.82 6139.69 23.03 22.86 21.48 23.03 216 204 234 1614 0.08673 6453.37 6608.46 5951.94 5885.65 23.42 23.80 21.74 23.13 248 264 228 1812 0.09019 6039.66 6110.26 4929.90 5832.13 22.95 22.90 20.57 22.64 176 212 252 1776 0.09366 5841.88 5755.56 4671.43 5663.75 22.72 22.57 21.50 22.84 234 236 222 1692 0.09713 5585.83 5691.93 4677.17 5423.08 22.36 22.30 21.09 22.44 272 256 276 1908 0.10060 5426.42 5087.83 5167.82 5102.22 22.79 22.37 20.23 22.32 200 232 192 1752 0.10407 4238.15 4249.28 5566.90 4734.57 20.64 21.38 21.08 21.71 216 240 372 2004 0.10754 4961.04 4958.39 4491.48 4828.32 22.11 21.97 21.94 22.35 280 276 216 1956 0.11101 5047.14 4764.37 5030.07 4965.49 22.19 22.45 20.74 22.07 244 260 294 1806 0.11448 5121.18 5161.15 4548.79 4872.92 22.66 22.80 19.52 22.54 206 220 228 1890 0.11795 4361.84 4474.59 3859.58 4342.21 22.30 22.37 20.78 22.05 276 284 276 2100 0.12142 4159.62 4110.65 3725.60 4380.21 20.43 20.54 19.46 21.44 268 264 258 1938 0.12488 4205.13 4576.73 3593.30 4262.35 21.01 22.48 21.18 21.96 228 260 240 1980 0.12835 3753.65 3976.52 3488.47 3850.63 21.03 21.44 19.38 21.51 272 328 264 2196 0.13182 3602.43 3495.98 3751.11 3819.33 21.16 21.04 19.81 21.44 268 248 330 2022 0.13529 3763.75 3728.76 3503.68 3760.19 20.39 20.77 18.26 20.94 284 288 240 2136 0.13876 3418.65 3377.66 2943.60 3348.84 20.62 20.65 19.99 20.57 250 248 288 2022 0.14223 3267.23 3123.88 3298.55 3322.71 19.81 19.74 19.45 20.63 292 328 282 2274 0.14570 3485.47 3559.16 3229.66 3416.99 20.78 21.01 19.47 20.73 264 288 246 2094 0.14917 3109.50 3067.66 3521.07 3193.47 18.89 19.14 17.92 19.80 284 272 270 2130 0.15264 3347.98 3304.81 2937.69 3072.86 19.60 19.46 18.76 19.36 300 336 318 2382 0.15611 3463.93 3522.83 2621.23 3332.29 19.91 20.63 16.37 20.12 284 328 258 2178 0.15957 3124.73 3174.32 3476.76 3182.68 18.94 18.99 19.68 19.45 276 272 282 2238 0.16304 3248.46 3245.16 2887.32 3177.62 19.72 19.75 18.40 19.81 300 320 264 2304 0.16651 3258.17 3052.49 3247.36 2955.01 19.85 19.19 17.85 18.89 306 272 294 2292 0.16998 3072.64 3058.08 2877.17 2930.24 18.51 19.06 17.97 18.87 292 360 276 2376 0.17345 2844.68 2858.72 3291.03 2886.89 18.06 17.94 18.99 18.60 292 312 234 2226 0.17692 2911.35 2889.79 2743.75 2959.28 18.49 18.17 17.41 18.93 280 288 294 2346 0.18039 3037.60 2908.73 2231.43 2856.48 18.62 18.19 16.79 18.70 352 368 288 2508 0.18386 2964.86 2948.72 2633.78 2839.50 18.33 18.68 18.14 18.67 324 308 276 2328 0.18733 2791.34 2878.24 2360.45 2823.53 17.43 18.20 17.18 18.31 284 344 252 2352 0.19080 2765.71 2792.66 2205.18 2633.42 17.16 17.40 16.28 17.85 276 312 264 2472 0.19426 2883.60 2910.09 2462.15 2724.80 17.57 17.87 16.71 17.65 362 352 306 2466 0.19773 2861.36 2856.68 2562.08 2704.88 17.17 17.48 18.42 17.63 348 336 222 2526 0.20120 2689.47 2871.99 2426.46 2676.69 17.01 17.61 16.95 17.56 328 360 306 2520 0.20467 2396.71 2444.56 2299.57 2473.94 15.19 15.55 15.65 16.39 280 316 270 2334 0.20814 2746.01 2782.61 2971.14 2610.91 16.52 17.11 18.72 17.17 332 348 216 2496 $$ Average F (d1 d2 d3) + overall average: 4467.70 4506.11 3929.05 4355.47 number A-AX reflections less than 30.0 degrees from dir1 13302 number B-AX reflections less than 30.0 degrees from dir2 14140 number C-AX reflections less than 30.0 degrees from dir3 13620 number overall reflections 105360 TRUNCATE: Normal termination Times: User: 1.1s System: 0.0s Elapsed: 0:01