#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:49 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180845 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/76/2017664.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2017664_Fobs loop_ _publ_author_name '\'Slepokura, Katarzyna' 'Petrus, Rafa\/l' _publ_section_title ; Nucleotide--amino acid interactions in the L-His--IMP·MeOH·H~2~O complex ; _journal_coeditor_code FG3159 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o265 _journal_page_last o269 _journal_volume 66 _journal_year 2010 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.580 _cell_angle_gamma 90.000 _cell_length_a 14.1950 _cell_length_b 4.8160 _cell_length_c 17.0290 _exptl_crystal_F_000 580.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file fg3159Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' IMPHISDC in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 105.78 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 -5 0 44.21 106.30 145.52 o 2 -5 0 230.37 221.21 149.47 o 3 -5 0 221.74 452.69 156.01 o 4 -5 0 61.36 65.17 179.28 o 5 -5 0 156.69 136.76 154.56 o 6 -5 0 67.57 40.74 176.03 o 7 -5 0 184.70 167.21 164.30 o 8 -5 0 61.78 0.00 472.66 o 0 -4 0 259.23 189.08 169.03 o 1 -4 0 940.19 828.75 138.91 o 2 -4 0 285.07 156.62 112.77 o 3 -4 0 585.22 595.54 124.67 o 4 -4 0 483.61 437.81 142.83 o 5 -4 0 113.57 78.49 121.97 o 6 -4 0 288.49 238.81 136.61 o 7 -4 0 484.79 468.94 139.79 o 8 -4 0 239.86 255.59 145.50 o 9 -4 0 128.70 169.94 144.19 o 10 -4 0 39.46 108.24 150.69 o 11 -4 0 8.91 24.16 230.58 o 12 -4 0 39.12 0.00 226.13 o 1 -3 0 454.68 503.62 106.19 o 2 -3 0 491.19 505.97 101.15 o 3 -3 0 572.03 507.87 101.47 o 4 -3 0 45.98 27.29 77.23 o 5 -3 0 737.67 674.16 115.67 o 6 -3 0 118.81 23.41 74.18 o 7 -3 0 120.58 71.32 81.76 o 8 -3 0 201.09 252.41 96.70 o 9 -3 0 66.77 139.68 102.06 o 10 -3 0 15.29 39.24 127.45 o 11 -3 0 102.95 122.43 136.30 o 12 -3 0 22.20 55.01 143.61 o 13 -3 0 70.10 120.94 157.05 o 14 -3 0 95.85 109.07 154.36 o 0 -2 0 1231.40 1211.48 130.88 o 1 -2 0 113.94 118.16 77.02 o 2 -2 0 1230.22 1286.72 97.06 o 3 -2 0 78.87 31.26 53.11 o 4 -2 0 925.23 846.99 113.73 o 5 -2 0 401.18 379.58 72.88 o 6 -2 0 280.34 206.12 69.39 o 7 -2 0 1038.30 1109.23 113.30 o 8 -2 0 152.72 122.80 77.14 o 9 -2 0 168.44 128.25 80.51 o 10 -2 0 1322.33 1383.27 98.62 o 11 -2 0 8.56 64.12 80.60 o 12 -2 0 923.93 918.39 104.80 o 13 -2 0 319.31 471.91 149.70 o 14 -2 0 17.28 41.01 200.59 o 15 -2 0 49.75 62.59 142.49 o 16 -2 0 244.83 305.14 261.36 o 2 -1 0 2790.69 2677.74 79.79 o 3 -1 0 1632.59 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1362.71 112.90 o 7 1 0 64.64 50.72 42.97 o 8 1 0 385.00 376.46 52.65 o 9 1 0 922.34 859.14 62.06 o 10 1 0 826.09 840.72 68.77 o 11 1 0 406.03 398.79 66.30 o 12 1 0 260.97 282.80 72.19 o 13 1 0 212.86 150.53 79.97 o 14 1 0 274.63 258.10 100.34 o 15 1 0 185.85 209.71 102.46 o 16 1 0 22.01 0.00 159.86 o 0 2 0 1240.88 1272.75 60.43 o 1 2 0 115.40 85.52 36.13 o 2 2 0 1232.33 1278.59 58.46 o 3 2 0 74.97 55.71 32.85 o 4 2 0 920.02 877.36 39.00 o 5 2 0 402.55 402.93 37.64 o 6 2 0 273.29 240.27 38.34 o 7 2 0 1029.15 1041.57 61.82 o 8 2 0 151.18 132.15 43.36 o 9 2 0 169.88 159.93 46.66 o 10 2 0 1325.57 1391.22 65.72 o 11 2 0 8.64 77.74 63.39 o 12 2 0 926.09 905.18 71.65 o 13 2 0 318.75 305.97 84.18 o 14 2 0 16.67 0.00 12.36 o 15 2 0 49.73 12.49 54.28 o 16 2 0 243.34 311.41 104.41 o 1 3 0 458.98 452.39 46.59 o 2 3 0 501.63 453.75 65.59 o 3 3 0 569.29 572.71 54.32 o 4 3 0 48.25 69.83 33.97 o 5 3 0 732.39 790.45 48.86 o 6 3 0 121.88 123.18 39.46 o 7 3 0 118.90 103.17 42.08 o 8 3 0 206.43 161.12 48.05 o 9 3 0 69.33 76.14 55.43 o 10 3 0 15.30 14.64 24.46 o 11 3 0 101.03 141.90 65.44 o 12 3 0 21.35 2.59 56.80 o 13 3 0 70.47 9.63 45.21 o 14 3 0 98.21 87.17 96.16 o 0 4 0 262.12 99.07 117.58 o 1 4 0 938.64 1039.16 111.45 o 2 4 0 286.34 286.13 97.02 o 3 4 0 586.28 460.37 106.51 o 4 4 0 482.58 489.21 44.46 o 5 4 0 113.72 125.69 36.70 o 6 4 0 287.91 294.49 42.79 o 7 4 0 489.95 418.05 106.64 o 8 4 0 241.09 193.81 105.00 o 9 4 0 127.17 171.39 111.28 o 10 4 0 38.21 50.14 113.08 o 11 4 0 8.25 0.00 70.52 o 12 4 0 38.67 8.43 38.63 o 1 5 0 42.11 103.21 150.58 o 2 5 0 234.64 198.51 229.18 o 3 5 0 222.61 257.30 230.50 o 4 5 0 60.65 118.13 114.01 o 5 5 0 152.65 185.41 116.18 o 6 5 0 65.51 57.03 120.13 o 7 5 0 184.88 193.98 121.33 o 8 5 0 62.52 84.72 140.95 o 9 5 0 45.91 0.00 103.79 o -8 -5 1 44.48 124.92 161.32 o -7 -5 1 94.13 77.31 164.12 o -6 -5 1 129.35 146.72 171.18 o -5 -5 1 98.41 168.94 159.44 o -4 -5 1 256.19 300.63 162.44 o -3 -5 1 178.80 357.31 157.19 o -2 -5 1 39.03 16.05 173.77 o -1 -5 1 184.07 259.38 147.23 o 0 -5 1 229.01 263.38 157.10 o 1 -5 1 13.06 0.00 146.45 o 2 -5 1 251.61 312.10 158.48 o 3 -5 1 108.50 193.28 154.06 o 4 -5 1 76.72 63.30 180.68 o 5 -5 1 281.51 213.54 169.94 o 6 -5 1 37.73 69.27 157.56 o 7 -5 1 38.50 110.93 244.47 o -12 -4 1 10.95 0.00 214.18 o -11 -4 1 16.68 26.42 77.11 o -10 -4 1 115.56 111.54 193.59 o -9 -4 1 35.46 93.61 139.91 o -8 -4 1 49.21 158.47 134.93 o -7 -4 1 340.50 301.06 137.53 o -6 -4 1 447.56 462.92 155.56 o -5 -4 1 19.99 3.14 27.00 o -4 -4 1 179.60 105.60 118.07 o -3 -4 1 285.20 354.21 129.20 o -2 -4 1 473.69 364.41 122.29 o -1 -4 1 518.72 360.15 103.31 o 0 -4 1 302.11 354.47 128.05 o 1 -4 1 303.54 276.14 113.08 o 2 -4 1 82.15 105.33 117.12 o 3 -4 1 4.88 31.20 121.45 o 4 -4 1 417.62 295.97 121.01 o 5 -4 1 159.42 186.64 132.91 o 6 -4 1 155.20 108.53 127.44 o 7 -4 1 523.39 466.10 139.24 o 8 -4 1 49.65 16.71 194.23 o 9 -4 1 52.00 75.22 147.00 o 10 -4 1 97.21 49.58 155.54 o 11 -4 1 23.59 32.15 51.43 o -14 -3 1 213.29 412.55 172.21 o -13 -3 1 72.21 142.88 146.61 o -12 -3 1 162.04 15.59 147.28 o -11 -3 1 77.77 0.00 54.63 o -10 -3 1 403.24 392.66 110.54 o -9 -3 1 101.51 229.86 98.51 o -8 -3 1 573.78 502.11 101.53 o -7 -3 1 51.01 122.91 105.33 o -6 -3 1 112.79 106.77 102.27 o -5 -3 1 545.10 384.48 106.63 o -4 -3 1 996.75 1102.48 133.03 o -3 -3 1 50.79 74.80 85.04 o -2 -3 1 349.87 206.22 89.65 o -1 -3 1 432.23 345.09 99.04 o 0 -3 1 311.57 221.50 88.57 o 1 -3 1 115.52 88.39 85.85 o 2 -3 1 407.95 341.34 94.95 o 3 -3 1 915.75 923.46 135.05 o 4 -3 1 816.38 739.24 112.70 o 5 -3 1 888.01 841.99 120.03 o 6 -3 1 507.65 477.74 97.23 o 7 -3 1 356.38 303.36 94.38 o 8 -3 1 665.63 606.24 108.08 o 9 -3 1 1530.89 1539.41 140.19 o 10 -3 1 754.17 755.17 152.49 o 11 -3 1 120.33 83.08 147.50 o 12 -3 1 337.68 326.91 142.85 o 13 -3 1 770.69 701.97 182.55 o 14 -3 1 39.27 0.00 173.46 o -16 -2 1 60.78 75.19 160.55 o -15 -2 1 107.93 109.27 147.06 o -14 -2 1 10.41 49.29 131.30 o -13 -2 1 50.07 66.73 193.68 o -12 -2 1 22.03 40.25 50.38 o -11 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2407.51 71.90 o -1 2 1 116.27 98.51 54.99 o 0 2 1 957.19 1032.40 96.62 o 1 2 1 226.75 197.02 40.29 o 2 2 1 240.72 270.17 39.83 o 3 2 1 673.24 659.40 44.80 o 4 2 1 74.59 19.91 17.06 o 5 2 1 205.47 185.19 37.65 o 6 2 1 249.20 330.10 42.20 o 7 2 1 615.60 528.53 47.39 o 8 2 1 344.11 345.23 46.58 o 9 2 1 13.64 28.58 44.15 o 10 2 1 38.08 18.14 38.33 o 11 2 1 154.90 135.94 55.08 o 12 2 1 1.22 35.03 70.68 o 13 2 1 36.29 2.08 25.76 o 14 2 1 49.73 60.62 85.00 o 15 2 1 19.83 0.00 50.36 o -14 3 1 208.93 197.68 80.71 o -13 3 1 71.84 44.46 76.42 o -12 3 1 158.70 122.93 67.61 o -11 3 1 74.37 62.69 63.84 o -10 3 1 400.64 413.41 56.04 o -9 3 1 101.97 94.96 48.67 o -8 3 1 563.39 497.55 49.62 o -7 3 1 49.12 21.38 30.33 o -6 3 1 112.53 85.82 30.94 o -5 3 1 542.22 555.65 37.60 o -4 3 1 992.80 1063.90 64.61 o -3 3 1 51.60 46.13 27.86 o -2 3 1 342.67 208.63 78.02 o -1 3 1 430.28 411.18 79.10 o 0 3 1 316.16 244.85 47.92 o 1 3 1 116.85 93.54 44.54 o 2 3 1 413.94 372.74 48.04 o 3 3 1 914.12 933.05 54.29 o 4 3 1 817.33 841.38 82.56 o 5 3 1 896.90 1002.43 93.85 o 6 3 1 510.85 562.12 48.21 o 7 3 1 356.48 304.82 49.06 o 8 3 1 658.69 552.13 55.74 o 9 3 1 1532.02 1488.66 73.44 o 10 3 1 756.09 699.36 73.91 o 11 3 1 121.02 100.50 68.00 o 12 3 1 340.24 295.35 74.29 o 13 3 1 766.92 685.51 89.20 o 14 3 1 39.73 37.63 80.12 o -12 4 1 10.25 42.19 126.30 o -11 4 1 16.72 38.92 117.21 o -10 4 1 114.89 203.35 113.07 o -9 4 1 37.77 21.51 83.64 o -8 4 1 48.47 28.92 102.97 o -7 4 1 334.55 311.33 108.71 o -6 4 1 437.56 432.00 79.36 o -5 4 1 20.62 2.28 46.94 o -4 4 1 176.41 136.63 71.57 o -3 4 1 282.80 295.13 102.38 o -2 4 1 472.94 367.28 101.31 o -1 4 1 517.19 427.34 113.02 o 0 4 1 302.85 266.72 96.76 o 1 4 1 304.83 272.94 101.26 o 2 4 1 81.39 43.31 47.03 o 3 4 1 4.43 0.00 43.01 o 4 4 1 419.82 401.06 55.96 o 5 4 1 160.91 171.75 47.61 o 6 4 1 156.56 112.59 51.80 o 7 4 1 529.10 583.98 60.08 o 8 4 1 51.42 109.57 56.04 o 9 4 1 52.17 0.00 102.93 o 10 4 1 99.88 115.87 116.11 o 11 4 1 24.21 34.43 112.96 o 12 4 1 23.86 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