#------------------------------------------------------------------------------ #$Date: 2018-04-30 20:05:13 +0300 (Mon, 30 Apr 2018) $ #$Revision: 207578 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/93/1549347.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_1549347 _cell_angle_alpha 90.000 _cell_angle_beta 104.034 _cell_angle_gamma 90.000 _cell_length_a 9.6483 _cell_length_b 10.6060 _cell_length_c 13.4332 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7802 _cod_data_source_file bh4034Isup2.hkl _cod_data_source_block I _shelx_title ' Nase_3_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.52 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 0 0 1808.31 1519.88 28.84 o 2 0 0 359.58 354.11 5.58 o 3 0 0 921.20 991.93 15.33 o 4 0 0 1.05 0.55 0.36 o 5 0 0 10.88 17.89 0.86 o 6 0 0 15.71 6.74 0.84 o 7 0 0 809.51 869.23 14.02 o 8 0 0 9.04 10.49 1.00 o 9 0 0 34.77 39.97 1.69 o 10 0 0 1313.22 1272.14 25.30 o 11 0 0 1.94 0.89 1.32 o 1 1 0 44.31 45.47 0.71 o 2 1 0 0.81 0.45 0.18 o 3 1 0 886.52 894.48 9.81 o 4 1 0 67.78 88.61 1.30 o 5 1 0 1124.57 1236.20 13.62 o 6 1 0 231.89 269.13 3.41 o 7 1 0 10.04 17.43 1.26 o 8 1 0 1.35 3.09 0.54 o 9 1 0 340.40 346.20 5.01 o 10 1 0 2.47 3.67 0.92 o 11 1 0 0.99 -0.26 0.94 o 0 2 0 236.76 230.96 9.63 o 1 2 0 2423.11 2428.86 31.69 o 2 2 0 1804.43 1836.79 19.91 o 3 2 0 663.90 664.45 7.36 o 4 2 0 15.36 14.76 0.47 o 5 2 0 89.61 82.04 1.82 o 6 2 0 13.21 10.20 0.54 o 7 2 0 2.93 2.56 0.50 o 8 2 0 47.93 53.00 1.42 o 9 2 0 222.96 231.81 3.68 o 10 2 0 11.89 10.06 1.21 o 11 2 0 60.55 62.93 2.16 o 1 3 0 0.01 0.24 0.20 o 2 3 0 246.38 241.07 3.47 o 3 3 0 1.91 2.27 0.22 o 4 3 0 43.68 44.24 1.05 o 5 3 0 67.48 85.12 1.49 o 6 3 0 21.55 18.67 1.17 o 7 3 0 39.19 40.00 1.17 o 8 3 0 71.61 73.19 1.93 o 9 3 0 164.98 172.52 3.00 o 10 3 0 47.06 49.24 1.95 o 11 3 0 36.93 37.42 1.69 o 0 4 0 821.61 772.26 11.79 o 1 4 0 838.48 877.68 8.77 o 2 4 0 1345.35 1298.86 24.53 o 3 4 0 7.96 6.32 0.28 o 4 4 0 262.48 288.75 3.44 o 5 4 0 174.44 188.82 2.46 o 6 4 0 239.64 245.95 3.51 o 7 4 0 30.61 33.47 1.10 o 8 4 0 0.01 -0.58 0.54 o 9 4 0 35.28 36.67 1.34 o 10 4 0 68.16 70.72 1.88 o 11 4 0 4.88 5.43 0.92 o 1 5 0 170.02 195.64 2.29 o 2 5 0 919.09 1018.86 13.57 o 3 5 0 117.79 86.07 1.67 o 4 5 0 719.85 661.84 6.83 o 5 5 0 37.95 46.44 1.28 o 6 5 0 4.29 5.46 0.73 o 7 5 0 139.78 142.32 3.15 o 8 5 0 14.28 16.85 0.91 o 9 5 0 380.00 377.42 5.43 o 10 5 0 23.57 21.22 1.03 o 11 5 0 28.48 23.76 1.17 o 0 6 0 3084.65 3434.15 51.54 o 1 6 0 0.25 0.49 0.34 o 2 6 0 43.58 38.85 1.07 o 3 6 0 146.52 193.33 3.72 o 4 6 0 1034.57 1010.18 10.28 o 5 6 0 176.94 153.29 1.92 o 6 6 0 22.01 24.44 0.83 o 7 6 0 238.53 228.56 3.14 o 8 6 0 243.38 241.95 3.37 o 9 6 0 0.00 -0.06 0.58 o 10 6 0 144.12 146.10 3.01 o 1 7 0 12.23 11.70 0.50 o 2 7 0 258.12 259.77 3.84 o 3 7 0 24.49 35.46 1.03 o 4 7 0 216.24 231.56 4.50 o 5 7 0 1790.21 1809.44 19.67 o 6 7 0 23.15 19.00 0.75 o 7 7 0 193.46 189.32 3.21 o 8 7 0 269.48 286.84 3.87 o 9 7 0 0.41 0.66 0.73 o 10 7 0 6.63 4.74 0.78 o 0 8 0 1.69 -0.22 0.65 o 1 8 0 39.00 28.20 0.76 o 2 8 0 0.12 0.84 0.42 o 3 8 0 61.67 62.86 1.74 o 4 8 0 342.12 359.22 5.35 o 5 8 0 1.31 2.38 0.77 o 6 8 0 172.10 166.90 2.66 o 7 8 0 12.51 14.12 0.84 o 8 8 0 106.67 113.11 2.26 o 9 8 0 21.00 22.03 1.15 o 1 9 0 1.31 -0.52 0.59 o 2 9 0 136.65 128.32 3.13 o 3 9 0 15.16 11.88 1.74 o 4 9 0 322.38 298.72 9.85 o 5 9 0 419.66 416.65 9.11 o 6 9 0 44.51 47.74 1.54 o 7 9 0 81.59 88.17 2.82 o 8 9 0 7.35 8.38 1.02 o 0 10 0 503.25 388.11 11.44 o 1 10 0 2.02 1.64 0.66 o 2 10 0 19.76 15.65 0.99 o 3 10 0 76.64 69.22 2.32 o 4 10 0 123.72 118.07 5.07 o 5 10 0 204.55 197.46 7.53 o 6 10 0 1.20 -0.29 1.45 o 7 10 0 0.02 -2.17 1.45 o 8 10 0 77.25 86.78 5.07 o 1 11 0 12.95 11.51 1.01 o 2 11 0 12.94 13.46 1.16 o 3 11 0 113.33 105.76 2.81 o 4 11 0 123.81 126.33 5.51 o 5 11 0 4.93 3.33 1.74 o 6 11 0 82.46 85.47 4.78 o 7 11 0 88.89 92.28 5.22 o 0 12 0 32.68 29.84 2.17 o 1 12 0 8.69 5.60 1.09 o 2 12 0 8.61 7.46 0.94 o 3 12 0 66.78 73.16 3.91 o 4 12 0 0.96 -1.59 1.30 o 5 12 0 1.07 3.91 1.88 o 1 13 0 76.97 77.45 2.60 o 2 13 0 221.90 237.30 8.40 o 3 13 0 130.65 132.12 5.79 o -12 1 1 0.11 -1.43 0.95 o -11 1 1 3.50 1.81 0.98 o -10 1 1 16.74 19.14 1.23 o -9 1 1 566.47 570.92 7.63 o -8 1 1 138.91 141.34 2.22 o -7 1 1 266.91 273.49 3.54 o -6 1 1 4.25 1.79 0.39 o -5 1 1 427.25 439.11 5.11 o -4 1 1 90.98 98.81 1.40 o -3 1 1 221.64 193.98 2.34 o -2 1 1 1212.09 1231.57 17.29 o -1 1 1 5947.19 5623.78 56.52 o 0 1 1 982.60 895.38 9.93 o 1 1 1 4384.34 4170.79 60.66 o 2 1 1 595.94 607.93 6.19 o 3 1 1 440.43 414.52 6.82 o 4 1 1 226.24 244.02 2.97 o 5 1 1 34.63 40.00 0.89 o 6 1 1 21.12 28.81 0.84 o 7 1 1 0.32 0.67 0.44 o 8 1 1 102.62 111.76 1.93 o 9 1 1 39.61 34.53 1.26 o 10 1 1 19.16 18.82 1.28 o 11 1 1 11.13 14.89 1.75 o -12 2 1 33.96 33.91 1.79 o 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3 1 0.05 0.48 0.29 o 4 3 1 557.44 626.53 7.05 o 5 3 1 1894.75 1972.70 23.58 o 6 3 1 51.56 56.04 1.28 o 7 3 1 39.25 39.81 1.16 o 8 3 1 0.00 -0.85 0.56 o 9 3 1 318.99 326.78 4.84 o 10 3 1 223.24 229.86 3.84 o 11 3 1 1.17 0.72 0.97 o -11 4 1 22.60 22.99 1.38 o -10 4 1 129.00 120.41 2.49 o -9 4 1 8.57 10.60 1.31 o -8 4 1 33.38 29.30 1.07 o -7 4 1 20.26 19.81 0.87 o -6 4 1 12.59 9.46 0.63 o -5 4 1 355.50 349.18 4.17 o -4 4 1 691.24 776.87 8.64 o -3 4 1 355.92 344.30 3.95 o -2 4 1 595.29 558.10 9.00 o -1 4 1 575.81 633.13 7.63 o 0 4 1 648.05 610.01 6.67 o 1 4 1 175.09 157.90 2.07 o 2 4 1 210.32 216.54 3.22 o 3 4 1 411.17 397.24 4.55 o 4 4 1 562.56 546.92 5.73 o 5 4 1 8.67 4.83 0.46 o 6 4 1 100.73 109.53 1.95 o 7 4 1 33.86 35.66 1.14 o 8 4 1 19.65 17.93 0.92 o 9 4 1 44.44 38.55 1.45 o 10 4 1 43.32 41.26 1.48 o 11 4 1 105.17 110.03 2.29 o -11 5 1 1.77 3.91 0.88 o -10 5 1 2.43 1.21 0.75 o -9 5 1 98.40 99.36 2.12 o -8 5 1 172.46 180.95 2.97 o -7 5 1 389.33 382.89 5.24 o -6 5 1 809.56 819.84 10.23 o -5 5 1 289.13 295.82 3.63 o -4 5 1 152.07 145.25 1.86 o -3 5 1 18.14 19.71 0.49 o -2 5 1 33.94 40.74 0.60 o -1 5 1 20.01 35.13 0.79 o 0 5 1 207.04 186.22 2.39 o 1 5 1 28.92 47.62 0.69 o 2 5 1 45.18 73.67 1.38 o 3 5 1 13.77 15.56 0.69 o 4 5 1 85.34 98.76 1.29 o 5 5 1 603.21 604.03 6.36 o 6 5 1 6.09 6.71 0.53 o 7 5 1 217.57 225.26 3.11 o 8 5 1 28.29 27.98 1.00 o 9 5 1 9.72 10.03 1.03 o 10 5 1 15.04 14.42 0.95 o -10 6 1 35.50 44.16 1.41 o -9 6 1 624.49 623.51 7.55 o -8 6 1 54.66 49.28 1.49 o -7 6 1 73.76 72.57 1.42 o -6 6 1 0.87 -0.02 0.41 o -5 6 1 30.14 23.10 0.63 o -4 6 1 27.64 32.08 0.81 o -3 6 1 104.65 74.21 1.05 o -2 6 1 99.74 85.60 1.33 o -1 6 1 130.71 138.32 2.83 o 0 6 1 1.61 3.68 0.35 o 1 6 1 131.06 157.05 1.93 o 2 6 1 1.65 -0.25 0.29 o 3 6 1 67.93 72.78 1.53 o 4 6 1 97.93 90.52 1.34 o 5 6 1 1.53 1.90 0.42 o 6 6 1 458.61 455.71 5.46 o 7 6 1 254.36 252.52 3.39 o 8 6 1 254.09 259.83 3.60 o 9 6 1 7.31 5.24 0.71 o 10 6 1 73.29 68.58 1.71 o -10 7 1 151.58 161.08 3.94 o -9 7 1 7.48 6.61 0.73 o -8 7 1 52.42 50.75 1.93 o -7 7 1 80.00 79.34 1.52 o -6 7 1 61.34 67.14 1.37 o -5 7 1 1027.25 974.50 10.84 o -4 7 1 13.90 12.75 0.49 o -3 7 1 44.08 37.62 0.76 o -2 7 1 121.96 114.02 1.68 o -1 7 1 8.19 7.93 0.35 o 0 7 1 1.99 10.41 0.49 o 1 7 1 468.75 519.18 6.37 o 2 7 1 0.25 -0.53 0.47 o 3 7 1 157.14 162.91 2.72 o 4 7 1 760.79 753.57 10.47 o 5 7 1 641.22 654.72 7.46 o 6 7 1 13.38 13.27 0.65 o 7 7 1 3.77 4.13 0.58 o 8 7 1 20.23 17.70 0.87 o 9 7 1 1.08 1.49 0.65 o 10 7 1 1.91 0.45 0.69 o -9 8 1 22.20 27.05 1.19 o -8 8 1 11.27 9.82 0.71 o -7 8 1 53.91 45.80 1.21 o -6 8 1 896.16 878.24 11.58 o -5 8 1 82.68 77.93 1.33 o -4 8 1 2106.88 2075.30 22.39 o -3 8 1 29.16 37.48 1.26 o -2 8 1 55.49 58.94 1.39 o -1 8 1 2.23 7.17 0.50 o 0 8 1 59.76 57.18 1.17 o 1 8 1 65.30 69.06 1.54 o 2 8 1 18.43 14.66 0.62 o 3 8 1 0.34 0.77 0.42 o 4 8 1 113.05 120.36 2.28 o 5 8 1 94.65 93.37 2.55 o 6 8 1 400.99 407.57 5.52 o 7 8 1 301.53 291.77 4.29 o 8 8 1 0.38 0.34 0.66 o 9 8 1 9.87 11.40 1.07 o -9 9 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2.99 o -2 11 1 8.73 8.32 1.88 o -1 11 1 42.56 35.36 1.63 o 0 11 1 14.83 10.03 1.02 o 1 11 1 132.63 107.36 2.95 o 2 11 1 1.81 2.17 0.75 o 3 11 1 22.28 18.98 2.17 o 4 11 1 3.73 6.08 1.88 o 5 11 1 0.37 0.14 1.59 o 6 11 1 15.30 14.63 2.46 o -5 12 1 0.00 -0.14 1.59 o -4 12 1 137.92 160.08 6.52 o -3 12 1 43.54 42.16 3.04 o -2 12 1 50.72 57.21 4.13 o -1 12 1 9.79 14.70 1.52 o 0 12 1 129.95 109.70 3.12 o 1 12 1 4.63 4.23 0.90 o 2 12 1 25.38 33.36 1.55 o 3 12 1 0.72 0.43 1.45 o 4 12 1 67.68 71.86 4.20 o 5 12 1 2.08 4.06 1.88 o -3 13 1 6.05 5.36 1.88 o -2 13 1 23.27 29.35 1.67 o -1 13 1 24.21 29.74 1.88 o 0 13 1 19.43 24.64 1.54 o 1 13 1 57.40 90.43 2.85 o 2 13 1 2.43 -1.96 1.30 o 3 13 1 35.75 46.07 3.33 o -12 0 2 8.08 8.33 1.69 o -11 0 2 187.16 184.85 5.38 o -10 0 2 408.14 407.68 9.27 o -9 0 2 327.88 352.81 7.26 o -8 0 2 624.35 598.75 10.09 o -7 0 2 14.80 5.27 0.84 o -6 0 2 0.50 3.16 1.00 o -5 0 2 56.09 82.31 1.87 o -4 0 2 24.31 22.76 0.91 o -3 0 2 4919.11 5025.52 76.92 o -2 0 2 12837.61 12358.91 188.51 o -1 0 2 1677.08 1720.28 32.16 o 0 0 2 5153.75 4829.65 58.90 o 1 0 2 300.79 297.49 4.20 o 2 0 2 2365.14 2305.07 35.16 o 3 0 2 952.93 973.72 15.11 o 4 0 2 757.03 809.02 12.77 o 5 0 2 29.81 43.00 1.33 o 6 0 2 569.05 573.17 9.45 o 7 0 2 68.18 57.46 1.78 o 8 0 2 220.49 231.59 6.95 o 9 0 2 0.11 -0.78 1.07 o 10 0 2 1479.68 1517.13 29.91 o 11 0 2 75.72 84.21 3.53 o -12 1 2 0.13 -0.06 0.94 o -11 1 2 23.55 24.79 1.45 o -10 1 2 1.80 1.70 0.71 o -9 1 2 741.39 747.47 9.69 o -8 1 2 327.63 320.85 4.15 o -7 1 2 13.63 26.72 1.16 o -6 1 2 306.95 328.20 4.02 o -5 1 2 471.13 514.44 6.09 o -4 1 2 398.95 378.09 4.81 o -3 1 2 6113.25 6113.27 81.58 o -2 1 2 11764.92 11252.06 151.09 o -1 1 2 975.22 941.06 10.20 o 0 1 2 930.08 899.76 7.45 o 1 1 2 15504.82 13892.81 138.99 o 2 1 2 895.92 844.46 9.05 o 3 1 2 515.39 542.70 6.09 o 4 1 2 19.83 23.67 0.66 o 5 1 2 4.42 2.43 0.38 o 6 1 2 16.00 15.16 0.63 o 7 1 2 0.39 0.02 0.43 o 8 1 2 111.93 106.75 2.12 o 9 1 2 96.87 103.26 2.20 o 10 1 2 5.98 6.05 1.03 o 11 1 2 473.23 482.06 7.97 o -12 2 2 0.04 -1.40 0.93 o -11 2 2 0.68 -0.16 0.86 o -10 2 2 0.05 -0.85 0.63 o -9 2 2 10.49 13.04 1.13 o -8 2 2 8.66 9.14 0.73 o -7 2 2 18.76 21.06 0.75 o -6 2 2 98.95 107.90 1.65 o -5 2 2 46.99 56.71 1.04 o -4 2 2 303.57 364.73 4.24 o -3 2 2 41.44 50.83 0.85 o -2 2 2 453.25 478.27 5.33 o -1 2 2 920.55 877.89 8.96 o 0 2 2 2004.61 1944.11 16.93 o 1 2 2 1188.58 1106.66 11.02 o 2 2 2 1730.19 1605.10 15.98 o 3 2 2 59.98 54.39 0.96 o 4 2 2 406.53 403.57 4.68 o 5 2 2 7.91 12.94 0.53 o 6 2 2 115.12 118.76 1.83 o 7 2 2 146.11 159.23 2.64 o 8 2 2 60.12 57.79 1.53 o 9 2 2 5.11 5.88 0.79 o 10 2 2 295.22 290.06 5.14 o 11 2 2 233.74 239.97 4.61 o -11 3 2 63.23 59.64 2.20 o -10 3 2 46.84 44.24 1.49 o -9 3 2 212.10 211.52 3.82 o -8 3 2 114.75 107.81 2.40 o -7 3 2 6.00 7.74 0.88 o -6 3 2 6.32 5.87 0.39 o -5 3 2 13.65 14.26 0.50 o -4 3 2 5.79 8.24 0.64 o -3 3 2 251.84 254.21 3.01 o -2 3 2 1940.17 1970.46 21.27 o -1 3 2 3721.91 3647.23 33.68 o 0 3 2 3634.40 3538.14 37.76 o 1 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