data_2240798 _cell_angle_alpha 90.000 _cell_angle_beta 102.219 _cell_angle_gamma 90.000 _cell_length_a 18.8045 _cell_length_b 5.2529 _cell_length_c 7.2719 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.5505 _cod_data_source_file wm5154Isup2.hkl _cod_data_source_block I _shelx_title ' SeCys_b.res in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.91 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, 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 -9 0 201.77 217.91 19.22 o 3 -9 0 491.52 500.13 32.14 o 5 -9 0 557.83 546.04 33.07 o 7 -9 0 133.96 132.86 16.88 o 9 -9 0 670.40 648.75 38.38 o 11 -9 0 506.78 464.30 39.22 o 0 -8 0 1322.28 1292.19 95.36 o 2 -8 0 551.07 550.44 35.60 o 4 -8 0 480.81 478.34 31.51 o 6 -8 0 1179.07 1185.93 57.64 o 8 -8 0 558.41 571.12 31.32 o 12 -8 0 698.82 715.07 36.94 o 14 -8 0 373.39 384.98 38.32 o 16 -8 0 528.92 509.76 51.69 o 1 -7 0 1555.03 1587.29 58.60 o 3 -7 0 1507.36 1509.58 50.40 o 5 -7 0 632.26 669.38 25.38 o 7 -7 0 1387.83 1410.98 54.86 o 9 -7 0 915.68 943.07 37.99 o 11 -7 0 944.15 993.33 37.39 o 13 -7 0 1152.12 1183.89 52.40 o 15 -7 0 749.72 816.36 43.64 o 17 -7 0 1130.28 1109.53 72.64 o 19 -7 0 346.07 357.45 22.08 o 21 -7 0 304.59 331.50 34.31 o 0 -6 0 2137.02 2162.42 134.13 o 2 -6 0 2462.04 2511.53 106.26 o 4 -6 0 2245.03 2321.20 98.63 o 6 -6 0 1601.37 1681.75 61.75 o 8 -6 0 2461.10 2545.87 108.14 o 10 -6 0 1992.54 2020.26 83.79 o 12 -6 0 1057.08 1110.59 41.59 o 14 -6 0 904.15 954.18 38.92 o 16 -6 0 1333.88 1359.57 71.21 o 18 -6 0 943.04 961.05 50.97 o 20 -6 0 461.73 443.36 41.00 o 22 -6 0 826.84 834.57 63.73 o 24 -6 0 732.26 804.27 60.61 o 1 -5 0 5860.65 5795.46 229.90 o 5 -5 0 3631.24 3707.13 141.39 o 7 -5 0 7079.98 6938.80 271.15 o 9 -5 0 1585.30 1738.32 60.55 o 11 -5 0 940.33 986.38 45.37 o 13 -5 0 3843.95 3967.77 139.24 o 15 -5 0 1664.91 1712.70 62.50 o 17 -5 0 245.39 242.83 13.30 o 19 -5 0 2779.03 2766.89 112.86 o 21 -5 0 1470.19 1524.66 75.15 o 23 -5 0 134.87 167.10 15.29 o 25 -5 0 1225.39 1289.42 63.33 o 27 -5 0 595.69 605.66 35.29 o 0 -4 0 4369.44 4349.34 316.35 o 2 -4 0 6324.98 6278.91 295.22 o 4 -4 0 6164.41 5971.48 236.50 o 6 -4 0 1981.80 2019.82 82.50 o 8 -4 0 4110.77 4061.29 157.60 o 10 -4 0 6397.08 6426.22 220.56 o 12 -4 0 1576.71 1654.21 65.44 o 14 -4 0 2576.75 2735.37 139.43 o 16 -4 0 4299.73 4571.01 182.65 o 18 -4 0 1556.37 1589.90 73.58 o 20 -4 0 753.74 771.85 43.17 o 22 -4 0 1227.61 1305.57 64.43 o 24 -4 0 1521.33 1586.10 77.67 o 26 -4 0 479.89 496.88 29.93 o 28 -4 0 437.72 492.51 30.38 o 30 -4 0 1074.17 1085.58 58.60 o 3 -3 0 5808.01 5729.43 239.33 o 5 -3 0 4296.69 4245.44 185.73 o 7 -3 0 10995.68 10938.38 486.62 o 9 -3 0 4874.33 4695.33 252.53 o 11 -3 0 3450.67 3455.95 187.93 o 13 -3 0 7978.38 7907.65 286.59 o 15 -3 0 3104.83 3260.14 116.56 o 17 -3 0 2863.26 2887.02 125.21 o 19 -3 0 3128.94 3134.12 140.70 o 21 -3 0 1159.98 1261.02 65.86 o 23 -3 0 1451.79 1481.59 86.81 o 25 -3 0 1661.22 1654.41 79.56 o 27 -3 0 931.38 995.99 48.05 o 29 -3 0 547.12 579.64 37.02 o 31 -3 0 758.69 781.65 43.79 o 0 -2 0 14142.44 13796.64 1021.74 o 2 -2 0 11591.54 12895.78 578.47 o 6 -2 0 14548.25 15499.08 809.73 o 8 -2 0 14242.91 14984.15 748.16 o 10 -2 0 5362.62 5208.43 306.99 o 12 -2 0 6098.17 6072.31 218.28 o 14 -2 0 4127.82 4142.47 171.84 o 16 -2 0 3663.82 3570.09 115.12 o 18 -2 0 4105.06 4138.00 167.55 o 20 -2 0 2257.54 2309.14 127.78 o 22 -2 0 2260.49 2342.92 115.96 o 24 -2 0 2104.06 2112.05 101.78 o 26 -2 0 920.41 959.82 55.46 o 28 -2 0 659.90 713.80 41.43 o 30 -2 0 886.28 932.61 60.16 o 32 -2 0 643.47 660.22 42.06 o 1 -1 0 18661.40 18316.42 917.81 o 3 -1 0 8576.23 9787.37 514.67 o 5 -1 0 15205.49 16112.70 745.48 o 7 -1 0 10939.41 11777.57 449.68 o 9 -1 0 11472.38 11993.08 464.86 o 11 -1 0 8606.31 8545.23 262.21 o 13 -1 0 2761.57 2829.02 90.80 o 15 -1 0 5322.25 5208.51 180.07 o 17 -1 0 6750.03 6644.50 240.17 o 19 -1 0 2073.61 2157.28 78.81 o 21 -1 0 2001.55 2068.28 98.47 o 23 -1 0 3643.05 3802.30 192.50 o 25 -1 0 1391.95 1445.37 67.75 o 27 -1 0 536.76 574.92 34.64 o 29 -1 0 1341.36 1463.78 77.67 o 31 -1 0 781.49 819.44 43.96 o 33 -1 0 287.39 306.64 27.22 o 2 0 0 3464.19 4057.50 279.81 o 4 0 0 292.05 301.30 12.09 o 6 0 0 42396.89 43195.81 1712.30 o 8 0 0 6190.95 6150.27 210.70 o 10 0 0 2078.32 2059.65 63.57 o 12 0 0 11042.85 10913.98 402.86 o 14 0 0 10327.43 10096.68 309.74 o 16 0 0 2678.99 2754.08 85.18 o 18 0 0 3207.48 3520.37 108.79 o 20 0 0 4954.52 5203.46 207.00 o 22 0 0 873.32 908.36 46.95 o 24 0 0 1143.34 1256.07 63.96 o 26 0 0 2963.07 3029.07 149.99 o 28 0 0 919.47 951.32 50.73 o 30 0 0 432.31 481.10 30.25 o 32 0 0 948.00 961.33 52.93 o 1 1 0 19093.26 19160.75 580.72 o 3 1 0 9546.96 10820.42 275.23 o 5 1 0 14401.41 15033.89 471.48 o 7 1 0 10541.21 11099.86 318.00 o 9 1 0 11124.82 11543.85 360.24 o 11 1 0 8789.61 8522.61 262.33 o 13 1 0 2883.25 3054.25 90.84 o 15 1 0 5306.46 5263.06 180.29 o 17 1 0 7225.04 7262.87 215.21 o 19 1 0 1683.32 1837.98 61.10 o 21 1 0 1823.05 1929.57 80.19 o 23 1 0 3880.93 4038.78 192.81 o 25 1 0 1158.44 1209.09 67.59 o 27 1 0 631.05 658.43 35.12 o 29 1 0 1514.67 1567.28 77.98 o 31 1 0 685.26 731.48 43.94 o 33 1 0 288.11 302.42 41.00 o 0 2 0 15620.71 15213.65 590.16 o 2 2 0 10762.79 11592.92 308.92 o 4 2 0 5729.82 5861.80 152.10 o 6 2 0 16014.14 17053.94 467.98 o 8 2 0 14489.28 15515.73 432.22 o 10 2 0 4343.65 4333.86 125.24 o 12 2 0 6659.02 6556.58 178.42 o 14 2 0 4376.22 4466.78 149.26 o 16 2 0 3090.32 3153.82 103.29 o 18 2 0 4126.58 4247.29 130.00 o 20 2 0 2625.63 2743.38 90.68 o 22 2 0 2210.38 2344.93 116.27 o 24 2 0 1854.10 1963.00 102.09 o 26 2 0 1133.68 1189.38 56.70 o 28 2 0 733.73 794.64 42.34 o 30 2 0 627.32 653.73 42.19 o 32 2 0 752.72 802.77 43.45 o 1 3 0 11057.99 11405.19 320.24 o 3 3 0 6286.17 6190.07 169.30 o 5 3 0 4922.81 4864.83 121.61 o 7 3 0 10014.93 9712.39 280.68 o 9 3 0 5544.02 5363.49 145.98 o 11 3 0 3970.87 3998.57 108.74 o 13 3 0 6878.11 6876.17 202.71 o 15 3 0 3325.44 3478.45 104.57 o 17 3 0 3278.14 3339.24 109.23 o 19 3 0 2670.44 2749.76 89.04 o 21 3 0 1263.98 1328.75 46.84 o 23 3 0 1820.62 1914.86 71.69 o 25 3 0 1470.19 1486.73 80.02 o 27 3 0 738.28 776.40 49.31 o 29 3 0 699.82 731.70 38.62 o 31 3 0 721.97 744.22 44.49 o 0 4 0 4809.47 4726.00 224.33 o 2 4 0 6160.54 5992.08 186.88 o 4 4 0 6159.98 5944.92 183.29 o 6 4 0 2034.03 2082.18 58.49 o 8 4 0 3877.13 3908.03 111.44 o 10 4 0 6503.08 6407.68 180.18 o 12 4 0 1535.80 1617.53 46.51 o 14 4 0 2728.29 2896.55 88.64 o 16 4 0 4403.66 4612.33 158.79 o 18 4 0 1386.22 1427.17 46.99 o 20 4 0 810.08 866.63 27.77 o 22 4 0 1204.45 1242.04 53.24 o 24 4 0 1448.58 1497.53 64.04 o 26 4 0 535.18 553.87 48.57 o 28 4 0 488.60 487.92 48.13 o 30 4 0 1068.82 1113.09 87.79 o 1 5 0 5811.00 5766.46 199.34 o 3 5 0 731.53 794.89 28.80 o 5 5 0 3357.81 3414.24 123.08 o 7 5 0 6987.58 6743.00 235.43 o 9 5 0 1640.90 1723.70 70.24 o 11 5 0 838.65 857.87 32.29 o 13 5 0 3965.96 4073.93 124.66 o 15 5 0 1746.77 1827.39 56.00 o 17 5 0 256.36 269.26 14.55 o 19 5 0 2710.37 2827.82 113.63 o 21 5 0 1422.87 1458.52 62.16 o 23 5 0 140.59 157.65 17.86 o 25 5 0 1187.22 1071.65 94.47 o 27 5 0 635.45 610.02 58.82 o 0 6 0 1508.45 1627.71 132.80 o 2 6 0 2704.43 2755.08 92.64 o 4 6 0 2460.53 2544.16 85.78 o 6 6 0 1288.68 1371.61 53.31 o 8 6 0 2752.37 2848.32 108.91 o 10 6 0 2085.94 2133.43 84.38 o 12 6 0 832.06 884.93 41.84 o 14 6 0 868.00 903.09 39.25 o 16 6 0 1403.90 1438.28 59.00 o 18 6 0 896.49 945.79 41.67 o 20 6 0 433.32 458.65 28.00 o 22 6 0 983.85 841.26 69.96 o 24 6 0 708.83 740.10 61.05 o 1 7 0 1667.33 1725.94 59.16 o 3 7 0 1266.74 1316.08 50.69 o 5 7 0 616.24 689.58 30.93 o 7 7 0 1695.25 1732.60 64.23 o 9 7 0 836.31 859.72 38.83 o 11 7 0 717.15 767.22 37.87 o 13 7 0 1370.56 1395.28 64.88 o 15 7 0 780.33 804.67 44.90 o 17 7 0 849.63 858.79 50.88 o 19 7 0 505.19 475.44 37.43 o 21 7 0 447.46 430.88 39.66 o 0 8 0 1191.02 1278.38 94.47 o 2 8 0 641.37 679.43 29.93 o 4 8 0 653.83 671.47 46.79 o 6 8 0 919.20 969.88 57.19 o 8 8 0 473.76 497.66 25.78 o 10 8 0 759.17 757.60 43.01 o 12 8 0 554.82 592.42 38.60 o 14 8 0 396.06 405.95 28.00 o 16 8 0 686.73 687.28 38.28 o 18 8 0 343.57 346.46 27.98 o 1 9 0 198.63 215.36 19.68 o 3 9 0 517.12 561.10 26.90 o 5 9 0 545.55 555.14 27.50 o 7 9 0 119.58 142.73 13.32 o 9 9 0 696.80 688.33 32.06 o 11 9 0 482.41 462.96 54.81 o -11 -9 1 185.96 190.28 32.98 o -9 -9 1 301.64 296.17 21.50 o -7 -9 1 147.72 116.16 16.67 o -5 -9 1 30.06 33.52 9.58 o -3 -9 1 258.47 259.97 20.16 o -1 -9 1 150.55 142.90 16.86 o 3 -9 1 404.74 411.86 26.78 o 5 -9 1 318.60 315.83 22.31 o 7 -9 1 20.72 18.18 9.31 o 9 -9 1 48.51 43.76 10.60 o -18 -8 1 447.28 442.47 41.89 o -16 -8 1 42.37 45.40 10.24 o -14 -8 1 119.11 127.97 17.51 o -12 -8 1 784.20 811.09 34.88 o -10 -8 1 60.45 71.35 7.72 o -8 -8 1 19.86 39.22 13.37 o -6 -8 1 834.60 836.46 36.35 o -4 -8 1 229.65 236.72 15.77 o 0 -8 1 528.55 544.55 24.49 o 2 -8 1 284.61 295.07 16.13 o 4 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871.08 49.15 o -14 -6 1 718.70 752.70 33.10 o -10 -6 1 1530.13 1591.91 59.66 o -8 -6 1 1048.51 1070.58 40.55 o -4 -6 1 900.39 954.55 35.48 o -2 -6 1 1214.53 1250.04 44.89 o 2 -6 1 401.14 444.13 19.37 o 4 -6 1 1963.56 2034.98 84.56 o 6 -6 1 320.44 353.14 17.06 o 10 -6 1 821.59 869.30 37.13 o 12 -6 1 452.71 495.12 22.45 o 14 -6 1 167.62 176.70 10.80 o 16 -6 1 244.48 282.88 15.39 o 18 -6 1 610.58 657.61 38.03 o 20 -6 1 50.72 57.16 15.60 o 22 -6 1 91.27 95.71 13.22 o 24 -6 1 215.15 266.44 28.07 o -27 -5 1 570.67 614.21 33.68 o -25 -5 1 623.21 672.50 37.78 o -23 -5 1 233.03 250.26 18.38 o -21 -5 1 611.50 643.52 32.92 o -19 -5 1 1037.13 1076.92 59.71 o -17 -5 1 271.08 299.67 15.22 o -15 -5 1 244.43 264.63 12.38 o -13 -5 1 2008.40 2103.00 101.94 o -11 -5 1 1325.84 1441.82 59.52 o -9 -5 1 383.24 409.49 27.18 o -7 -5 1 1515.35 1589.47 62.86 o -5 -5 1 1611.97 1707.14 74.53 o -3 -5 1 583.74 633.83 25.12 o -1 -5 1 347.41 403.20 16.27 o 1 -5 1 1922.08 2118.53 88.68 o 3 -5 1 1661.98 1781.04 67.84 o 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