#------------------------------------------------------------------------------ #$Date: 2020-08-29 07:45:33 +0300 (Sat, 29 Aug 2020) $ #$Revision: 255737 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108657.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_2108657 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 21.9100 _cell_length_b 21.9100 _cell_length_c 25.4400 _exptl_crystal_F_000 4624.00 _reflns_d_resolution_high 0.8379 _cod_data_source_file lo5072Isup2.hkl _cod_data_source_block I _shelx_title ' converted from file ms550_k1_set2-mg-half-2-coot-0.pdb' _shelx_refln_list_code 4 _shelx_f_calc_maximum 490.37 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, -x, -z' 'y, -x, z' 'y, x, -z' '-x, -y, z' 'x, -y, -z' '-y, x, z' '-x, y, -z' 'x+1/2, y+1/2, z+1/2' '-y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-x+1/2, 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 0 2 0 425.49 1599.67 49.95 o 2 2 0 48737.61 27838.04 1472.87 o 1 3 0 1017.29 4291.59 128.08 o 3 3 0 53683.87 68576.45 7101.04 o 0 4 0 107007.59 59617.13 2008.10 o 2 4 0 3044.57 1580.64 45.61 o 4 4 0 176861.75 116008.92 5113.99 o 1 5 0 38657.83 50692.65 1740.89 o 3 5 0 33882.30 35321.67 777.29 o 5 5 0 124198.34 98608.30 4774.61 o 0 6 0 11324.92 22092.32 687.99 o 2 6 0 20753.71 36976.14 829.16 o 4 6 0 4657.06 6405.95 212.93 o 6 6 0 12678.05 15313.26 477.11 o 1 7 0 5106.99 5328.50 155.54 o 3 7 0 243.15 384.78 12.82 o 5 7 0 34523.96 30743.34 990.64 o 7 7 0 35797.42 34853.71 1254.98 o 0 8 0 24856.50 34180.72 1065.07 o 2 8 0 23.74 23.83 1.46 o 4 8 0 1934.63 889.41 42.36 o 6 8 0 3932.07 3744.35 95.81 o 8 8 0 639.90 842.05 31.19 o 1 9 0 401.59 125.76 10.57 o 3 9 0 21673.84 24437.04 621.55 o 5 9 0 1142.08 1264.66 31.04 o 7 9 0 549.86 393.55 9.16 o 9 9 0 700.01 771.86 28.37 o 0 10 0 28.44 110.26 5.10 o 2 10 0 1412.77 1425.96 34.17 o 4 10 0 4184.66 3857.24 133.67 o 6 10 0 2773.63 1956.46 50.18 o 8 10 0 11129.00 10527.32 293.67 o 10 10 0 6686.57 7154.70 258.45 o 1 11 0 116.52 103.38 3.48 o 3 11 0 1618.83 1622.06 46.66 o 5 11 0 3534.15 3813.17 84.49 o 7 11 0 7039.96 9405.19 245.58 o 9 11 0 819.21 1368.18 35.41 o 11 11 0 38.41 14.82 1.83 o 0 12 0 47.03 142.61 5.41 o 2 12 0 527.21 811.36 19.85 o 4 12 0 3247.49 3333.69 79.13 o 6 12 0 13464.48 16139.96 387.91 o 8 12 0 314.64 702.11 18.70 o 10 12 0 1060.82 1560.21 35.00 o 12 12 0 991.62 1192.46 44.12 o 1 13 0 3564.31 3695.93 115.43 o 3 13 0 2035.91 2250.07 60.37 o 5 13 0 261.04 321.37 9.67 o 7 13 0 164.92 340.80 8.20 o 9 13 0 2528.86 2310.51 63.82 o 11 13 0 246.40 169.93 4.60 o 13 13 0 94.06 186.88 10.90 o 0 14 0 5323.46 5864.34 260.50 o 2 14 0 1561.76 1563.06 74.51 o 4 14 0 3019.37 2960.43 94.00 o 6 14 0 10.68 15.15 1.85 o 8 14 0 1083.98 1038.18 45.83 o 10 14 0 212.45 226.47 5.82 o 12 14 0 216.35 176.66 8.74 o 14 14 0 834.06 960.97 31.32 o 1 15 0 639.08 326.32 10.19 o 3 15 0 97.35 73.03 4.10 o 5 15 0 1513.27 1308.52 31.43 o 7 15 0 33.47 1.16 1.08 o 9 15 0 438.91 275.38 6.92 o 11 15 0 347.02 348.03 9.61 o 13 15 0 434.09 534.65 18.53 o 15 15 0 35.13 29.70 3.94 o 0 16 0 7703.09 9462.37 373.09 o 2 16 0 790.67 647.95 19.35 o 4 16 0 7170.96 8532.26 270.32 o 6 16 0 41.55 92.15 2.95 o 8 16 0 914.14 1229.97 35.60 o 10 16 0 280.77 314.74 9.87 o 12 16 0 7.10 72.42 3.57 o 14 16 0 35.39 32.70 2.12 o 16 16 0 299.61 221.22 11.52 o 1 17 0 93.02 28.98 1.72 o 3 17 0 149.94 142.27 7.60 o 5 17 0 313.69 267.60 8.10 o 7 17 0 321.80 303.89 13.21 o 9 17 0 170.49 567.84 15.24 o 11 17 0 77.89 93.21 4.47 o 13 17 0 69.61 29.50 1.97 o 15 17 0 200.43 150.38 5.36 o 17 17 0 414.70 370.56 16.01 o 0 18 0 205.53 263.87 14.25 o 2 18 0 4232.50 3965.33 94.11 o 4 18 0 11.30 27.93 1.50 o 6 18 0 344.23 425.60 11.13 o 8 18 0 7.10 1.73 1.30 o 10 18 0 163.97 275.08 10.00 o 12 18 0 359.76 291.58 8.90 o 14 18 0 222.40 184.86 6.30 o 16 18 0 326.64 413.17 12.03 o 18 18 0 199.25 170.83 14.18 o 1 19 0 14.88 5.36 1.65 o 3 19 0 614.49 503.06 14.02 o 5 19 0 697.39 416.26 14.17 o 7 19 0 323.57 408.07 15.16 o 9 19 0 43.96 12.07 1.91 o 11 19 0 68.33 15.62 2.00 o 13 19 0 138.27 166.82 5.90 o 15 19 0 295.25 324.11 9.89 o 17 19 0 0.02 -0.01 1.96 o 0 20 0 183.93 372.71 33.33 o 2 20 0 270.53 311.57 10.18 o 4 20 0 873.28 1234.23 39.58 o 6 20 0 9.49 31.98 2.65 o 8 20 0 76.67 45.15 3.14 o 10 20 0 4.45 1.39 1.51 o 12 20 0 365.01 319.40 10.12 o 14 20 0 6.45 3.50 1.80 o 16 20 0 4.51 3.07 1.80 o 1 21 0 455.49 4.49 5.64 o 3 21 0 318.17 365.25 14.98 o 5 21 0 58.05 47.59 3.20 o 7 21 0 217.65 263.40 9.92 o 9 21 0 17.53 43.32 2.80 o 11 21 0 0.86 -0.39 1.73 o 13 21 0 91.83 95.65 4.07 o 15 21 0 127.13 98.76 5.81 o 0 22 0 31.73 70.86 11.26 o 2 22 0 525.80 781.09 29.36 o 4 22 0 180.62 95.21 5.53 o 6 22 0 3.22 1.96 1.56 o 8 22 0 16.20 16.01 2.17 o 10 22 0 6.29 1.42 1.62 o 12 22 0 103.92 63.09 4.55 o 1 23 0 1620.46 1664.56 61.56 o 3 23 0 4.64 4.76 1.58 o 5 23 0 7.29 13.02 2.08 o 7 23 0 50.82 28.69 3.33 o 9 23 0 309.62 334.88 13.51 o 11 23 0 3.92 2.66 2.13 o 0 24 0 2328.29 3546.66 157.59 o 2 24 0 754.43 612.58 28.52 o 4 24 0 31.64 22.39 2.20 o 6 24 0 75.03 106.67 6.99 o 8 24 0 73.73 94.73 5.21 o 10 24 0 0.94 2.25 3.56 o 1 25 0 81.69 114.02 6.51 o 3 25 0 17.29 23.36 2.37 o 5 25 0 44.86 111.73 6.71 o 0 26 0 709.82 656.36 56.63 o 2 26 0 252.37 363.73 24.61 o 0 1 1 58003.54 16213.74 796.59 o -1 2 1 15514.86 14864.39 378.09 o 1 2 1 15542.54 15068.18 618.22 o -2 3 1 4647.28 4861.89 114.63 o 0 3 1 1.72 1354.75 41.05 o 2 3 1 4649.33 4836.49 119.83 o -3 4 1 55005.01 50755.51 1580.52 o -1 4 1 3192.33 5169.82 130.94 o 1 4 1 3198.36 5024.61 172.19 o 3 4 1 54974.75 49509.99 2007.16 o -4 5 1 25192.91 24639.85 622.42 o -2 5 1 22314.51 27338.19 601.44 o 0 5 1 3385.99 959.25 26.54 o 2 5 1 22305.71 26838.83 591.41 o 4 5 1 25210.59 25393.60 616.12 o -5 6 1 5144.92 6013.65 141.70 o -3 6 1 18302.77 19518.02 496.06 o -1 6 1 9956.37 8166.60 207.67 o 1 6 1 9957.88 7710.00 227.05 o 3 6 1 18279.29 20702.90 487.45 o 5 6 1 5147.68 6051.06 154.37 o -6 7 1 35288.58 33161.15 976.58 o -4 7 1 1869.82 2020.41 51.67 o -2 7 1 2427.52 5261.63 123.97 o 0 7 1 200.62 656.24 18.80 o 2 7 1 2426.83 4861.79 135.97 o 4 7 1 1878.31 1954.23 43.54 o 6 7 1 35288.35 34953.76 986.43 o -7 8 1 3947.09 4897.69 153.52 o -5 8 1 280.75 246.72 10.21 o -3 8 1 12992.55 13326.10 373.66 o -1 8 1 11206.43 14208.00 326.48 o 1 8 1 11203.00 13552.72 319.47 o 3 8 1 12996.52 12482.01 348.51 o 5 8 1 276.28 245.63 7.96 o 7 8 1 3944.24 4860.81 126.63 o -8 9 1 2239.31 2201.97 56.64 o -6 9 1 6981.26 9282.06 218.87 o -4 9 1 13047.64 15888.02 374.15 o -2 9 1 552.44 664.29 17.36 o 0 9 1 179.98 11.89 0.93 o 2 9 1 550.86 633.32 17.92 o 4 9 1 13035.75 16234.60 438.97 o 6 9 1 6986.37 10027.53 255.18 o 8 9 1 2237.81 2175.72 51.74 o -9 10 1 1748.30 2103.83 54.16 o -7 10 1 2372.07 2223.33 49.50 o -5 10 1 1668.32 1756.44 39.98 o -3 10 1 7728.64 8735.75 192.52 o -1 10 1 4498.56 3378.44 86.33 o 1 10 1 4505.91 3406.92 75.50 o 3 10 1 7719.58 8323.25 212.42 o 5 10 1 1670.43 1718.99 38.47 o 7 10 1 2369.04 2350.67 101.07 o 9 10 1 1753.55 2167.72 55.67 o -10 11 1 571.50 690.48 19.52 o -8 11 1 2177.33 2063.50 45.97 o -6 11 1 550.78 845.41 33.31 o -4 11 1 1851.60 2702.20 59.84 o -2 11 1 805.47 711.68 25.82 o 0 11 1 2616.91 1413.35 36.97 o 2 11 1 808.44 678.03 19.33 o 4 11 1 1849.09 2662.50 68.50 o 6 11 1 547.23 832.65 21.82 o 8 11 1 2176.00 2091.47 62.88 o 10 11 1 572.58 655.98 16.09 o -11 12 1 463.24 471.37 11.77 o -9 12 1 772.67 779.79 22.01 o -7 12 1 2063.18 2487.12 85.25 o -5 12 1 1625.34 1367.21 32.76 o -3 12 1 803.84 853.42 31.59 o -1 12 1 242.65 233.33 8.48 o 1 12 1 245.51 243.33 7.78 o 3 12 1 805.83 860.89 19.84 o 5 12 1 1627.46 1399.74 33.66 o 7 12 1 2062.12 2553.15 57.09 o 9 12 1 772.26 715.99 25.61 o 11 12 1 463.07 451.14 11.43 o -12 13 1 524.42 765.71 23.50 o -10 13 1 1360.78 1446.84 35.84 o -8 13 1 3269.95 3718.55 82.23 o -6 13 1 4516.51 4392.25 105.54 o -4 13 1 181.76 288.04 9.19 o -2 13 1 1498.29 1006.08 44.13 o 0 13 1 4349.52 3715.26 121.35 o 2 13 1 1495.39 922.38 22.53 o 4 13 1 182.15 303.99 10.64 o 6 13 1 4528.14 4698.62 132.79 o 8 13 1 3269.13 3667.99 94.00 o 10 13 1 1357.33 1398.27 35.75 o 12 13 1 524.07 758.52 17.52 o -13 14 1 267.07 321.01 15.79 o -11 14 1 555.84 649.10 22.35 o -9 14 1 833.32 965.82 23.47 o -7 14 1 231.86 187.73 5.79 o -5 14 1 279.33 316.85 17.65 o -3 14 1 2538.79 2234.76 62.75 o -1 14 1 2541.22 2913.37 74.76 o 1 14 1 2541.55 3046.86 116.47 o 3 14 1 2538.37 2170.38 68.21 o 5 14 1 279.74 314.29 12.63 o 7 14 1 231.36 188.13 4.91 o 9 14 1 833.19 918.25 28.41 o 11 14 1 555.27 692.95 16.06 o 13 14 1 266.04 329.82 12.40 o -14 15 1 43.96 46.13 2.36 o -12 15 1 92.46 98.22 4.29 o -10 15 1 631.83 871.65 29.71 o -8 15 1 163.99 86.77 3.16 o -6 15 1 2497.63 2912.19 69.39 o -4 15 1 1960.33 2479.89 82.52 o -2 15 1 221.63 327.51 8.44 o 0 15 1 2398.76 3399.73 80.81 o 2 15 1 220.45 302.44 8.46 o 4 15 1 1956.94 2476.07 52.17 o 6 15 1 2502.53 2872.41 75.91 o 8 15 1 162.81 90.74 3.87 o 10 15 1 631.48 884.25 28.61 o 12 15 1 92.04 100.01 3.32 o 14 15 1 44.37 44.39 2.30 o -15 16 1 43.72 82.67 3.24 o -13 16 1 211.71 310.27 8.42 o -11 16 1 453.81 509.43 15.96 o -9 16 1 1026.47 1242.71 40.93 o -7 16 1 277.45 347.84 12.00 o -5 16 1 2544.32 2283.99 59.10 o -3 16 1 3267.46 3423.78 89.83 o -1 16 1 289.96 274.00 8.66 o 1 16 1 288.25 284.71 7.64 o 3 16 1 3271.67 3244.60 77.20 o 5 16 1 2541.94 2422.13 52.62 o 7 16 1 277.74 361.75 9.52 o 9 16 1 1029.12 1171.72 37.87 o 11 16 1 453.29 517.59 15.09 o 13 16 1 211.78 304.72 10.89 o 15 16 1 43.53 81.63 4.11 o -16 17 1 300.41 309.24 13.71 o -14 17 1 254.04 238.43 10.20 o -12 17 1 257.15 258.77 8.29 o -10 17 1 153.76 169.17 6.20 o -8 17 1 1429.51 1705.10 44.42 o -6 17 1 224.53 217.72 6.77 o -4 17 1 262.26 315.73 11.43 o -2 17 1 174.37 244.77 6.78 o 0 17 1 0.42 0.55 1.09 o 2 17 1 174.32 255.55 10.81 o 4 17 1 260.65 323.62 11.03 o 6 17 1 223.93 213.96 5.45 o 8 17 1 1426.44 1753.82 55.43 o 10 17 1 152.88 162.33 4.94 o 12 17 1 257.24 255.78 6.75 o 14 17 1 253.97 254.63 7.31 o 16 17 1 300.15 307.80 8.54 o -17 18 1 4.48 5.34 2.32 o -15 18 1 43.00 65.62 5.68 o -13 18 1 17.44 62.33 3.78 o -11 18 1 112.79 120.64 4.93 o -9 18 1 15.30 35.92 3.06 o -7 18 1 1037.49 1127.26 40.63 o -5 18 1 1146.02 1078.64 36.22 o -3 18 1 1465.03 1225.69 30.03 o -1 18 1 1149.63 956.47 36.57 o 1 18 1 1148.03 1038.26 50.08 o 3 18 1 1464.40 1291.44 31.12 o 5 18 1 1147.31 1062.30 27.77 o 7 18 1 1038.19 1146.87 27.81 o 9 18 1 15.52 31.88 1.68 o 11 18 1 113.34 116.38 3.38 o 13 18 1 17.48 58.06 2.52 o 15 18 1 42.68 66.39 2.80 o 17 18 1 4.50 2.76 1.70 o -16 19 1 77.37 66.95 6.16 o -14 19 1 98.66 111.26 6.66 o -12 19 1 70.85 46.77 4.56 o -10 19 1 12.00 18.79 2.99 o -8 19 1 378.28 371.07 18.24 o -6 19 1 175.05 135.61 5.77 o -4 19 1 90.52 118.43 4.08 o -2 19 1 2608.44 2712.13 69.89 o 0 19 1 1598.32 1568.42 40.72 o 2 19 1 2609.86 2981.32 89.64 o 4 19 1 89.92 124.96 4.76 o 6 19 1 176.01 152.34 6.12 o 8 19 1 379.20 353.11 10.79 o 10 19 1 12.04 19.77 1.72 o 12 19 1 71.02 43.91 2.47 o 14 19 1 98.77 128.06 6.65 o 16 19 1 77.25 78.94 3.62 o -15 20 1 148.67 248.20 9.11 o -13 20 1 779.90 820.77 28.09 o -11 20 1 238.31 248.76 9.69 o -9 20 1 52.31 50.16 3.60 o -7 20 1 91.33 118.73 6.00 o -5 20 1 289.62 312.14 10.49 o -3 20 1 250.06 262.28 7.79 o -1 20 1 60.83 132.64 7.05 o 1 20 1 61.17 126.65 4.43 o 3 20 1 249.89 256.94 11.49 o 5 20 1 289.83 323.10 16.00 o 7 20 1 91.13 114.71 5.20 o 9 20 1 52.65 43.81 2.36 o 11 20 1 238.45 255.66 10.39 o 13 20 1 782.06 807.60 23.58 o 15 20 1 148.22 279.00 9.24 o -14 21 1 44.15 57.95 3.96 o -12 21 1 231.02 154.73 8.11 o -10 21 1 126.61 192.98 7.31 o -8 21 1 363.25 426.98 15.59 o -6 21 1 116.87 88.03 5.18 o -4 21 1 42.67 23.08 2.57 o -2 21 1 76.17 152.70 5.71 o 0 21 1 85.27 57.56 2.95 o 2 21 1 75.97 162.29 6.35 o 4 21 1 42.73 25.46 2.00 o 6 21 1 116.41 87.12 3.97 o 8 21 1 363.59 395.37 13.36 o 10 21 1 126.60 198.81 13.81 o 12 21 1 230.71 161.45 7.43 o 14 21 1 44.30 60.58 3.00 o -13 22 1 27.42 33.50 2.61 o -11 22 1 57.14 53.29 3.04 o -9 22 1 114.79 128.22 10.05 o -7 22 1 64.75 54.23 4.15 o -5 22 1 15.79 8.91 1.90 o -3 22 1 458.68 410.48 14.35 o -1 22 1 332.11 348.31 15.28 o 1 22 1 331.63 309.86 14.38 o 3 22 1 459.71 396.36 16.87 o 5 22 1 15.97 8.23 1.47 o 7 22 1 64.87 58.88 3.83 o 9 22 1 114.34 118.56 6.60 o 11 22 1 57.38 58.32 2.99 o 13 22 1 27.65 40.98 2.91 o -12 23 1 3.91 3.74 3.31 o -10 23 1 108.60 77.49 3.94 o -8 23 1 67.48 97.89 6.47 o -6 23 1 4.43 8.62 3.91 o -4 23 1 62.37 58.70 3.28 o -2 23 1 21.83 10.66 1.97 o 0 23 1 1039.57 1186.51 51.03 o 2 23 1 21.57 10.32 1.86 o 4 23 1 62.57 56.80 3.57 o 6 23 1 4.48 2.37 1.79 o 8 23 1 67.17 90.64 4.58 o 10 23 1 108.85 83.91 4.65 o 12 23 1 3.91 2.78 3.90 o -9 24 1 121.37 107.33 10.83 o -7 24 1 29.40 40.15 3.52 o -5 24 1 188.86 213.91 11.83 o -3 24 1 402.97 410.95 12.68 o -1 24 1 620.02 778.19 35.70 o 1 24 1 620.49 736.71 40.12 o 3 24 1 403.57 437.10 14.64 o 5 24 1 188.86 213.12 8.77 o 7 24 1 29.27 40.95 5.21 o 9 24 1 121.26 112.50 11.25 o -6 25 1 1.80 4.89 3.33 o -4 25 1 52.16 41.19 3.87 o -2 25 1 154.61 164.86 7.47 o 0 25 1 347.26 294.33 20.14 o 2 25 1 154.54 160.77 16.43 o 4 25 1 52.19 35.57 4.27 o -1 26 1 253.64 181.53 10.40 o 1 26 1 253.03 188.14 15.13 o 0 0 2 4091.96 8862.09 978.32 o 1 1 2 12181.89 14780.85 561.49 o 0 2 2 40356.77 20309.13 688.82 o 2 2 2 31356.94 36079.79 1201.82 o -1 3 2 53394.21 41413.13 1375.88 o 1 3 2 53394.92 41912.27 1698.98 o 3 3 2 53137.91 57828.16 1799.49 o -2 4 2 96348.51 66814.41 2012.85 o 0 4 2 11985.67 5383.18 150.10 o 2 4 2 96416.72 60712.23 1890.14 o 4 4 2 2470.25 2669.52 76.35 o -3 5 2 381.77 690.96 16.45 o -1 5 2 15677.81 24870.29 632.25 o 1 5 2 15709.82 25413.94 825.98 o 3 5 2 382.86 698.93 24.10 o 5 5 2 2156.96 2628.34 73.72 o -4 6 2 13155.49 20697.96 613.89 o -2 6 2 27123.03 27719.86 888.02 o 0 6 2 2433.13 5125.49 130.53 o 2 6 2 27142.15 29399.94 692.33 o 4 6 2 13181.52 20356.53 517.83 o 6 6 2 2070.75 1433.14 34.16 o 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