# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' DL-METHIONINIUM SULFATE' _shelx_refln_list_code 4 _shelx_F_calc_maximum 252.47 _exptl_crystal_F_000 1890.00 _reflns_d_resolution_high 0.8407 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 10.2330 _cell_length_b 10.2330 _cell_length_c 44.4940 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _shelx_F_squared_multiplier 1.000 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 2 0 11038.71 10118.67 273.41 o -2 4 0 65.63 300.70 61.41 o -4 5 0 10038.49 11190.94 272.40 o -1 5 0 13907.06 13382.52 548.90 o -3 6 0 727.29 693.52 46.39 o 0 6 0 5364.30 5108.74 66.29 o -5 7 0 18674.50 18759.42 695.99 o -2 7 0 3699.65 3952.77 184.54 o -7 8 0 7500.54 7124.34 123.40 o -4 8 0 14982.74 13600.80 666.39 o -1 8 0 6133.87 5708.31 80.82 o -6 9 0 5181.74 5460.77 51.61 o -3 9 0 211.16 328.25 21.64 o 0 9 0 1260.13 1290.63 62.11 o -8 10 0 4876.70 4312.21 53.58 o -5 10 0 4270.26 4188.50 49.97 o -2 10 0 2185.15 2190.96 82.10 o -10 11 0 500.14 416.09 34.39 o -7 11 0 1168.29 979.09 28.06 o -4 11 0 1535.37 1509.30 40.18 o -1 11 0 1230.58 1281.71 65.79 o -6 12 0 385.48 321.12 18.61 o -1 1 1 42.29 24.35 3.74 o -3 2 1 3870.78 2597.11 60.65 o 0 2 1 0.95 200.54 94.61 o -5 3 1 10.42 139.36 25.82 o -2 3 1 22128.12 20479.70 385.90 o 1 3 1 7304.61 9447.64 299.96 o -7 4 1 247.59 321.94 26.29 o -4 4 1 2474.58 2460.83 57.94 o -1 4 1 38289.82 39667.77 826.74 o 2 4 1 8568.71 8515.13 361.88 o -9 5 1 320.12 370.49 27.80 o -6 5 1 10057.68 9978.40 283.91 o -3 5 1 738.38 937.69 49.09 o 0 5 1 3926.72 5005.59 161.16 o 3 5 1 470.89 538.50 34.90 o -11 6 1 217.44 154.84 16.70 o -8 6 1 637.69 403.93 37.77 o -5 6 1 761.57 826.84 19.26 o -2 6 1 44.82 210.38 10.78 o 1 6 1 21.06 74.52 15.59 o 4 6 1 294.34 268.61 29.74 o -10 7 1 0.76 24.34 20.84 o -7 7 1 829.20 1053.70 72.14 o -4 7 1 732.59 702.26 29.83 o -1 7 1 827.30 826.89 27.99 o 2 7 1 512.89 574.59 39.02 o 5 7 1 877.87 851.47 26.93 o -9 8 1 469.71 449.56 29.14 o -6 8 1 617.51 660.94 46.99 o -3 8 1 485.56 571.46 29.01 o 0 8 1 379.17 508.70 13.38 o 3 8 1 310.39 181.75 17.45 o -11 9 1 63.08 47.61 23.95 o -8 9 1 963.10 890.76 43.41 o -5 9 1 1238.88 960.86 26.86 o -2 9 1 920.43 837.00 34.48 o 1 9 1 376.00 336.46 16.67 o -10 10 1 94.83 107.21 16.84 o -7 10 1 480.12 497.68 17.65 o -4 10 1 896.81 932.26 27.30 o -1 10 1 14.24 -20.42 20.42 o -9 11 1 0.08 5.49 30.74 o -6 11 1 86.61 37.06 18.59 o -3 11 1 362.00 330.89 17.99 o -5 12 1 103.16 128.97 17.86 o 0 1 2 944.26 1350.54 19.29 o 1 2 2 4205.07 3115.68 102.62 o -4 3 2 845.06 1076.41 59.26 o -1 3 2 1977.25 817.97 32.32 o 2 3 2 1287.17 1420.10 89.18 o -6 4 2 83.39 84.59 29.12 o -3 4 2 8048.54 8243.73 110.12 o 0 4 2 280.87 625.39 20.17 o 3 4 2 618.06 1000.84 44.46 o -8 5 2 1210.02 1222.31 84.19 o -5 5 2 2283.27 2140.67 69.69 o -2 5 2 3.11 136.15 20.73 o 1 5 2 2920.45 2918.23 114.73 o 4 5 2 354.13 370.34 17.93 o -10 6 2 6.07 37.91 20.23 o -7 6 2 2427.69 2563.24 138.11 o -4 6 2 4201.97 3423.43 175.30 o -1 6 2 241.53 322.99 16.84 o 2 6 2 687.27 733.90 21.26 o 5 6 2 7.37 35.57 21.76 o -12 7 2 236.42 267.74 18.68 o -9 7 2 51.11 69.56 16.15 o -6 7 2 14.45 14.69 15.54 o -3 7 2 192.74 229.46 32.09 o 0 7 2 996.85 883.15 47.36 o 3 7 2 201.95 245.78 16.09 o -11 8 2 49.30 43.71 34.23 o -8 8 2 1411.33 1241.31 62.02 o -5 8 2 136.37 128.98 15.30 o -2 8 2 737.68 703.68 58.05 o 1 8 2 519.54 529.48 28.26 o -10 9 2 155.14 108.52 15.72 o -7 9 2 2243.86 2152.87 84.23 o -4 9 2 98.91 82.50 13.73 o -1 9 2 12.49 -2.27 22.77 o 2 9 2 109.74 153.15 17.57 o -9 10 2 80.35 66.87 17.63 o -6 10 2 5.53 5.81 27.71 o -3 10 2 225.31 214.72 15.94 o 0 10 2 131.72 172.52 14.93 o -8 11 2 330.28 351.76 21.84 o -5 11 2 41.42 13.77 38.82 o -2 11 2 58.04 19.64 24.47 o -7 12 2 9.29 58.71 24.90 o 1 1 3 7511.07 9065.24 272.50 o -1 2 3 54139.16 61853.46 1003.11 o 2 2 3 6989.17 9676.03 687.14 o -3 3 3 43089.29 41780.92 844.96 o 0 3 3 41875.80 49500.13 1008.13 o 3 3 3 7565.27 8019.02 578.82 o -5 4 3 3379.87 3402.52 202.81 o 1 4 3 5478.72 5259.69 217.60 o 4 4 3 4161.47 3852.82 200.69 o -7 5 3 2345.50 2442.01 150.33 o -4 5 3 4616.66 5714.54 149.69 o -1 5 3 1287.00 996.02 53.57 o 2 5 3 18273.86 18551.34 647.98 o 5 5 3 2294.49 2432.32 41.54 o -9 6 3 3558.65 3463.23 88.47 o -6 6 3 6929.81 6532.37 235.87 o -3 6 3 8831.53 9385.52 431.84 o 0 6 3 2902.03 3153.11 92.88 o 3 6 3 6132.48 5304.86 135.26 o 6 6 3 1186.48 1092.85 36.09 o -11 7 3 1259.60 1162.63 56.37 o -8 7 3 3070.59 3079.43 47.29 o -5 7 3 21368.83 22451.51 725.57 o -2 7 3 7180.70 6988.88 207.69 o 1 7 3 854.19 931.82 40.67 o 4 7 3 274.86 270.41 16.92 o -10 8 3 2152.81 1893.95 47.68 o -7 8 3 6105.29 5731.42 56.41 o -4 8 3 6379.60 7410.58 204.59 o -1 8 3 13634.24 13338.80 357.14 o 2 8 3 5899.09 5827.78 121.36 o -9 9 3 796.55 823.84 25.29 o -6 9 3 2659.99 2657.16 40.85 o -3 9 3 733.49 631.91 25.16 o 0 9 3 103.15 100.16 24.38 o -8 10 3 2329.43 2135.74 64.81 o -5 10 3 2775.20 2449.92 41.95 o -2 10 3 368.83 381.53 24.50 o -7 11 3 1724.87 1616.61 41.51 o -4 11 3 1717.16 1615.42 53.11 o -6 12 3 233.37 259.57 18.35 o -1 1 4 3452.19 3991.38 181.34 o -3 2 4 22859.94 24560.68 619.18 o -5 3 4 750.57 919.98 26.17 o -2 3 4 159.92 122.01 6.29 o 1 3 4 144.05 634.31 46.30 o -7 4 4 1984.35 1910.46 106.71 o -4 4 4 453.68 698.07 18.51 o -1 4 4 13262.80 15181.36 190.45 o 2 4 4 13436.71 13956.79 712.84 o -9 5 4 2323.34 2710.05 132.28 o -6 5 4 9885.48 12444.12 562.68 o -3 5 4 8806.52 7846.43 123.30 o 0 5 4 1595.22 1665.03 43.61 o 3 5 4 59.01 79.46 14.83 o -11 6 4 195.48 138.81 16.86 o -8 6 4 3.51 47.60 19.25 o -5 6 4 1491.11 1221.52 75.03 o -2 6 4 82.87 88.72 10.09 o 1 6 4 4133.96 4296.19 77.42 o 4 6 4 1041.26 891.72 24.33 o -10 7 4 19.02 21.37 20.32 o -7 7 4 368.31 376.24 15.26 o -4 7 4 55.92 159.91 38.28 o -1 7 4 1563.68 1478.94 35.02 o 2 7 4 6701.74 6211.79 94.59 o 5 7 4 1774.72 1719.79 44.87 o -9 8 4 114.25 132.73 13.22 o -6 8 4 6223.94 5961.38 277.91 o -3 8 4 1294.25 1194.78 91.31 o 0 8 4 1104.46 1195.43 49.40 o 3 8 4 1.34 -18.69 29.87 o -11 9 4 489.00 580.08 54.83 o -8 9 4 3213.60 3265.12 42.50 o -5 9 4 4148.51 4074.83 52.91 o -2 9 4 1110.57 949.32 40.54 o 1 9 4 33.63 23.67 20.57 o -10 10 4 885.01 908.07 26.52 o -7 10 4 347.14 370.37 18.29 o -4 10 4 1144.73 949.88 26.83 o -1 10 4 100.99 65.10 15.31 o -9 11 4 1.27 14.42 31.06 o -6 11 4 188.42 191.31 16.82 o -3 11 4 1196.98 1301.74 34.52 o -5 12 4 0.12 -1.22 31.95 o 0 1 5 1536.36 3150.06 32.80 o -2 2 5 4563.48 4080.14 262.57 o 1 2 5 18874.24 19233.22 315.24 o -4 3 5 8323.42 8539.72 117.79 o -1 3 5 2151.80 1048.64 36.99 o 2 3 5 13.17 36.42 9.46 o -6 4 5 9.17 41.06 28.20 o -3 4 5 3589.31 3779.13 97.85 o 0 4 5 3256.22 4436.07 70.20 o 3 4 5 612.85 560.68 53.33 o -8 5 5 325.67 597.97 22.48 o -5 5 5 415.63 493.74 23.89 o -2 5 5 1172.56 751.79 31.90 o 1 5 5 2179.85 2344.42 46.97 o 4 5 5 894.40 862.18 23.30 o -10 6 5 200.54 146.38 29.37 o -7 6 5 461.84 580.21 30.30 o -4 6 5 4908.34 5812.42 201.76 o -1 6 5 709.83 631.45 19.18 o 2 6 5 643.05 871.31 25.50 o 5 6 5 208.98 210.72 16.76 o -12 7 5 24.55 8.46 32.28 o -9 7 5 149.17 128.89 23.21 o -6 7 5 601.05 409.29 21.10 o -3 7 5 60.65 172.37 20.22 o 0 7 5 3461.08 3560.42 37.40 o 3 7 5 22.63 15.15 27.45 o -11 8 5 454.99 508.33 30.96 o -8 8 5 1535.70 1596.38 54.37 o -5 8 5 343.00 259.75 15.95 o -2 8 5 14.28 88.35 17.80 o 1 8 5 2822.82 2712.53 52.15 o -10 9 5 202.31 223.59 15.12 o -7 9 5 3162.14 3298.67 45.53 o -4 9 5 0.47 -21.32 38.02 o -1 9 5 743.16 733.44 21.01 o 2 9 5 14.49 -0.94 30.50 o -9 10 5 131.90 106.57 14.82 o -6 10 5 180.11 169.43 20.23 o -3 10 5 449.68 391.78 16.76 o 0 10 5 636.04 631.99 29.12 o -8 11 5 0.75 -26.03 30.62 o -5 11 5 12.07 13.86 21.33 o -2 11 5 87.28 111.57 17.19 o -7 12 5 453.76 378.28 19.22 o 0 0 6 558.26 541.73 12.39 o -1 2 6 12385.51 12179.61 314.14 o 2 2 6 437.50 289.65 9.87 o -3 3 6 4806.10 4867.51 340.25 o 0 3 6 12513.21 11888.51 289.57 o 3 3 6 1491.02 2033.53 116.05 o -5 4 6 1775.09 1841.81 70.55 o -2 4 6 4886.85 5000.34 30.58 o 1 4 6 7915.85 7233.18 231.99 o 4 4 6 6205.82 6200.83 383.23 o -7 5 6 615.39 550.93 57.15 o -4 5 6 3146.38 2467.83 97.71 o -1 5 6 9786.00 12609.64 314.51 o 2 5 6 5951.94 5873.75 381.79 o 5 5 6 757.41 790.05 25.57 o -9 6 6 3703.40 3721.23 74.17 o -6 6 6 1271.66 1590.59 41.03 o -3 6 6 22615.59 23750.45 921.39 o 0 6 6 46.21 92.60 9.64 o 3 6 6 220.82 193.64 17.06 o 6 6 6 647.24 678.54 20.34 o -11 7 6 1038.13 778.56 38.60 o -8 7 6 2955.53 2798.46 86.16 o -5 7 6 48.29 153.02 14.43 o -2 7 6 28.99 110.95 28.90 o 1 7 6 406.19 431.91 17.20 o 4 7 6 54.42 56.31 21.15 o -10 8 6 3.85 17.18 28.86 o -7 8 6 626.75 507.75 13.56 o -4 8 6 4912.42 5260.11 47.77 o -1 8 6 4382.80 4605.46 103.80 o 2 8 6 1580.59 1446.97 41.16 o -9 9 6 642.61 644.35 25.58 o -6 9 6 535.67 499.79 23.28 o -3 9 6 1.80 29.33 13.76 o 0 9 6 35.13 39.16 23.91 o -8 10 6 351.30 364.18 22.02 o -5 10 6 132.62 183.98 18.42 o -2 10 6 211.60 210.41 16.10 o -7 11 6 1312.32 1305.58 59.12 o -4 11 6 1416.46 1363.68 37.37 o -6 12 6 155.77 177.21 18.05 o -1 1 7 30912.92 25949.33 1063.70 o -3 2 7 19419.15 18243.07 172.38 o 0 2 7 63739.06 70365.31 1860.45 o -5 3 7 18647.50 17390.01 1004.89 o -2 3 7 4345.58 5407.80 93.26 o 1 3 7 6929.43 7187.59 106.33 o -7 4 7 27.76 15.28 22.67 o -4 4 7 5185.11 5652.33 36.72 o -1 4 7 7834.85 9048.32 170.82 o 2 4 7 2577.84 2858.84 92.06 o -9 5 7 4168.21 4059.88 50.14 o -6 5 7 2547.28 2126.14 102.19 o -3 5 7 8674.71 8137.44 252.48 o 0 5 7 17115.06 16471.85 174.07 o 3 5 7 6656.21 6970.96 193.76 o -11 6 7 4.33 17.72 21.25 o -8 6 7 2579.74 2435.00 36.94 o -5 6 7 15249.08 15219.95 526.80 o -2 6 7 2451.42 3004.59 214.07 o 1 6 7 4685.87 4116.18 61.34 o 4 6 7 2597.59 2629.15 66.10 o -10 7 7 565.75 613.27 17.60 o -7 7 7 1254.09 1534.40 49.70 o -4 7 7 285.29 243.11 92.09 o -1 7 7 5.61 90.25 12.70 o 2 7 7 7391.99 7035.79 182.86 o 5 7 7 758.20 692.41 35.60 o -9 8 7 382.17 418.64 17.30 o -6 8 7 8231.01 8134.37 87.69 o -3 8 7 4679.62 4710.96 221.29 o 0 8 7 5264.98 5234.99 132.40 o 3 8 7 247.95 179.84 23.24 o -11 9 7 402.20 369.76 33.71 o -8 9 7 2748.37 2909.25 98.59 o -5 9 7 4599.86 4556.57 51.17 o -2 9 7 264.50 240.66 15.05 o 1 9 7 126.89 88.34 18.63 o -10 10 7 1694.22 1420.61 33.41 o -7 10 7 2867.34 2694.10 47.04 o -4 10 7 1046.86 993.35 34.41 o -1 10 7 1200.13 1193.72 63.39 o -9 11 7 113.44 97.82 18.20 o -6 11 7 532.16 546.48 31.87 o -3 11 7 857.59 772.55 39.63 o -5 12 7 79.72 61.23 38.86 o 0 1 8 367.68 293.34 14.10 o -2 2 8 1367.56 890.29 13.67 o 1 2 8 11002.29 9732.29 117.68 o -4 3 8 13858.74 16180.12 393.48 o -1 3 8 3692.22 6378.56 289.71 o 2 3 8 4724.98 5400.68 194.19 o -6 4 8 252.09 276.27 11.96 o -3 4 8 1480.22 1658.37 79.81 o 0 4 8 268.74 203.93 10.23 o 3 4 8 4018.37 4292.54 114.92 o -8 5 8 1471.71 1417.19 111.73 o -5 5 8 409.31 200.72 9.43 o -2 5 8 16615.09 17450.35 518.18 o 1 5 8 1211.03 1271.52 27.14 o 4 5 8 255.27 268.64 23.98 o -10 6 8 71.96 76.05 19.97 o -7 6 8 105.71 30.49 16.53 o -4 6 8 1018.78 1046.93 35.31 o -1 6 8 8854.47 10216.75 210.28 o 2 6 8 1506.36 1488.18 44.00 o 5 6 8 172.38 129.33 16.37 o -9 7 8 1780.33 1504.61 55.56 o -6 7 8 700.13 629.93 38.51 o -3 7 8 59.97 74.14 13.23 o 0 7 8 0.69 73.88 13.87 o 3 7 8 55.68 1.10 27.53 o -11 8 8 960.58 1029.20 31.05 o -8 8 8 1.35 -15.08 24.66 o -5 8 8 12.51 33.91 19.17 o -2 8 8 190.92 216.81 25.52 o 1 8 8 541.71 601.04 15.73 o -10 9 8 183.34 155.54 42.27 o -7 9 8 837.50 890.30 57.02 o -4 9 8 386.52 362.10 26.49 o -1 9 8 387.06 480.41 24.54 o 2 9 8 67.74 62.16 24.21 o -9 10 8 228.70 201.13 15.76 o -6 10 8 203.23 143.85 15.69 o -3 10 8 105.78 167.07 24.00 o 0 10 8 600.37 616.09 22.37 o -8 11 8 192.27 186.63 37.40 o -5 11 8 81.45 51.02 41.62 o -2 11 8 103.56 138.08 28.54 o 1 1 9 6836.81 5974.93 196.93 o -1 2 9 58360.83 55097.20 2350.77 o 2 2 9 1247.28 1046.05 18.51 o -3 3 9 8102.96 6889.10 270.39 o 0 3 9 736.48 950.75 45.03 o 3 3 9 1039.52 1154.98 45.59 o -5 4 9 6315.73 5760.66 306.29 o -2 4 9 1306.17 1426.04 43.65 o 1 4 9 549.51 974.25 73.54 o 4 4 9 1120.53 1008.19 82.17 o -7 5 9 19.34 56.54 20.65 o -4 5 9 5081.22 5971.12 192.09 o -1 5 9 5362.62 6061.88 48.72 o 2 5 9 2152.73 2136.25 66.29 o 5 5 9 7.97 44.34 20.20 o -9 6 9 1084.72 1046.17 49.74 o -6 6 9 1353.33 1294.86 62.00 o -3 6 9 125.70 200.95 22.99 o 0 6 9 661.53 515.40 21.80 o 3 6 9 45.38 18.70 27.68 o -11 7 9 196.74 240.01 45.58 o -8 7 9 128.16 126.36 12.16 o -5 7 9 43.22 23.37 23.94 o -2 7 9 304.63 214.55 22.47 o 1 7 9 81.00 205.26 16.99 o 4 7 9 245.05 174.22 22.89 o -10 8 9 20.08 17.47 21.64 o -7 8 9 562.36 488.94 19.79 o -4 8 9 17.71 31.76 24.36 o -1 8 9 49.13 98.21 11.66 o 2 8 9 223.00 296.74 16.44 o -9 9 9 2.16 41.16 20.90 o -6 9 9 43.38 103.12 14.69 o -3 9 9 1716.21 1925.79 37.20 o 0 9 9 154.03 193.08 13.41 o -8 10 9 2.23 21.59 21.23 o -5 10 9 13.63 18.19 26.44 o -2 10 9 532.08 429.24 34.71 o -7 11 9 14.03 11.98 23.94 o -4 11 9 102.13 83.58 16.57 o -1 1 10 19672.88 17650.70 743.86 o -3 2 10 1990.47 1832.47 61.95 o 0 2 10 43051.21 44613.76 891.59 o -5 3 10 4724.35 6061.75 327.88 o 1 3 10 45.34 217.29 22.50 o -7 4 10 2458.32 2182.14 60.18 o -4 4 10 1112.86 1521.13 63.24 o -1 4 10 1616.24 2191.72 39.64 o 2 4 10 293.67 265.76 18.28 o -9 5 10 2837.46 2834.32 83.52 o -6 5 10 506.12 516.86 40.92 o -3 5 10 9764.93 11508.25 142.15 o 0 5 10 19404.82 20054.18 58.96 o 3 5 10 4908.68 5159.22 258.96 o -11 6 10 772.36 698.76 28.75 o -8 6 10 1342.00 1526.54 33.15 o -5 6 10 11056.02 10594.73 372.25 o -2 6 10 5685.85 6196.17 86.44 o 1 6 10 5164.02 5064.25 74.70 o 4 6 10 3457.89 3151.09 58.40 o -10 7 10 1909.33 1985.42 77.17 o -7 7 10 2923.69 2924.34 72.57 o -4 7 10 28.52 0.78 22.83 o -1 7 10 63.93 84.19 18.06 o 2 7 10 2164.99 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