data_sacla ########### # # # ENTRY # # # ########### _entry.id sacla ########### # # # AUDIT # # # ########### _audit.revision_id 1 _audit.creation_date '2012-12-21' _audit.creation_method ; Created by mtz2various (CCP4) from /home/tbarend/SACLA022012/for_differentscale.mtz ; _audit.update_record ; ; ########## # # # CELL # # # ########## _cell.entry_id sacla _cell.length_a 79.0000 _cell.length_b 79.0000 _cell.length_c 38.0000 _cell.angle_alpha 90.0000 _cell.angle_beta 90.0000 _cell.angle_gamma 90.0000 ############## # # # SYMMETRY # # # ############## _symmetry.entry_id sacla _symmetry.Int_Tables_number 96 _symmetry.space_group_name_H-M 'P 43 21 2' #################### # # # SYMMETRY_EQUIV # # # #################### loop_ _symmetry_equiv.id _symmetry_equiv.pos_as_xyz 1 'X, Y, Z' 2 '-Y+1/2, X+1/2, Z+3/4' 3 '-X, -Y, Z+1/2' 4 'Y+1/2, -X+1/2, Z+1/4' 5 'X+1/2, -Y+1/2, -Z+1/4' 6 'Y, X, -Z' 7 '-X+1/2, Y+1/2, -Z+3/4' 8 '-Y, -X, -Z+1/2' ############ # # # REFLNS # # # ############ _reflns.entry_id sacla _reflns.d_resolution_high 3.200 _reflns.d_resolution_low 55.861 _reflns.limit_h_max 24 _reflns.limit_h_min 0 _reflns.limit_k_max 17 _reflns.limit_k_min 0 _reflns.limit_l_max 11 _reflns.limit_l_min 0 _reflns.number_all 2200 _reflns.number_obs 2200 ################################# # # # DIFFRN_RADIATION_WAVELENGTH # # # ################################# _diffrn_radiation_wavelength.id 1 ################### # # # EXPTL_CRYSTAL # # # ################### _exptl_crystal.id 1 ################## # # # REFLNS_SCALE # # # ################## _reflns_scale.group_code 1 ########### # # # REFLN # # # ########### loop_ _refln.wavelength_id _refln.crystal_id _refln.scale_group_code _refln.index_h _refln.index_k _refln.index_l _refln.status _refln.F_meas_au _refln.F_meas_sigma_au _refln.phase_calc _refln.pdbx_anom_difference _refln.pdbx_anom_difference_sigma 1 1 1 0 0 4 o 1747.0 570.1 180.0 0.0 0.0 1 1 1 0 0 8 o 3493.0 705.3 0.0 0.0 0.0 1 1 1 1 0 1 o 3159.0 700.4 45.0 0.0 0.0 1 1 1 1 0 2 o 3843.0 705.5 180.0 0.0 0.0 1 1 1 1 0 3 o 3212.0 701.6 135.0 0.0 0.0 1 1 1 1 0 4 o 2379.0 657.1 90.0 0.0 0.0 1 1 1 1 0 5 o 1454.0 508.9 45.0 0.0 0.0 1 1 1 1 0 6 o 1621.0 545.5 180.0 0.0 0.0 1 1 1 1 0 7 o 923.6 359.8 135.0 0.0 0.0 1 1 1 1 0 8 o 1989.0 610.3 270.0 0.0 0.0 1 1 1 1 0 9 o 2280.0 647.2 45.0 0.0 0.0 1 1 1 1 0 10 o 620.3 252.9 180.0 0.0 0.0 1 1 1 1 0 11 o 896.4 350.9 135.0 0.0 0.0 1 1 1 1 1 0 o 3177.0 700.9 180.0 0.0 0.0 1 1 1 1 1 1 o 4180.0 703.0 90.0 0.0 0.0 1 1 1 1 1 2 o 3910.0 705.1 0.0 0.0 0.0 1 1 1 1 1 3 o 863.9 340.0 90.0 0.0 0.0 1 1 1 1 1 4 o 1200.0 443.7 360.0 0.0 0.0 1 1 1 1 1 5 o 1954.0 605.1 270.0 0.0 0.0 1 1 1 1 1 6 o 2062.0 620.7 0.0 0.0 0.0 1 1 1 1 1 7 o 1564.0 533.7 270.0 0.0 0.0 1 1 1 1 1 8 o 609.0 248.6 0.0 0.0 0.0 1 1 1 1 1 9 o 3304.0 703.2 90.0 0.0 0.0 1 1 1 1 1 10 o 1211.0 446.9 0.0 0.0 0.0 1 1 1 1 1 11 o 1599.0 541.0 270.0 0.0 0.0 1 1 1 2 0 0 o 3578.0 705.7 180.0 0.0 0.0 1 1 1 2 0 1 o 1802.0 580.1 315.0 0.0 0.0 1 1 1 2 0 2 o 2272.0 646.3 270.0 0.0 0.0 1 1 1 2 0 3 o 887.3 347.8 225.0 0.0 0.0 1 1 1 2 0 4 o 1510.0 521.6 180.0 0.0 0.0 1 1 1 2 0 5 o 1503.0 520.1 315.0 0.0 0.0 1 1 1 2 0 6 o 1266.0 461.8 90.0 0.0 0.0 1 1 1 2 0 7 o 1474.0 513.7 225.0 0.0 0.0 1 1 1 2 0 8 o 2260.0 645.0 180.0 0.0 0.0 1 1 1 2 0 9 o 2039.0 617.4 135.0 0.0 0.0 1 1 1 2 0 10 o 3476.0 705.2 270.0 0.0 0.0 1 1 1 2 0 11 o 780.9 311.4 45.0 0.0 0.0 1 1 1 2 1 0 o 5360.0 690.5 180.0 0.0 0.0 1 1 1 2 1 1 o 2939.0 490.4 129.2 8.5 980.9 1 1 1 2 1 2 o 3442.0 498.4 44.4 97.4 996.8 1 1 1 2 1 3 o 1451.0 359.3 168.6 -56.7 718.6 1 1 1 2 1 4 o 1921.0 424.2 210.2 60.6 848.4 1 1 1 2 1 5 o 2064.0 438.4 223.7 246.5 876.8 1 1 1 2 1 6 o 1873.0 418.3 174.2 227.0 836.5 1 1 1 2 1 7 o 1965.0 429.0 325.6 42.6 858.0 1 1 1 2 1 8 o 1364.0 344.4 11.9 -60.6 688.8 1 1 1 2 1 9 o 1158.0 305.5 230.0 -19.1 611.0 1 1 1 2 1 10 o 1532.0 372.3 97.0 94.2 744.7 1 1 1 2 1 11 o 1769.0 406.0 343.4 -33.5 812.0 1 1 1 2 2 0 o 3963.0 704.8 180.0 0.0 0.0 1 1 1 2 2 1 o 4534.0 699.2 270.0 0.0 0.0 1 1 1 2 2 2 o 3982.0 704.7 0.0 0.0 0.0 1 1 1 2 2 3 o 4321.0 701.6 90.0 0.0 0.0 1 1 1 2 2 4 o 1007.0 386.6 360.0 0.0 0.0 1 1 1 2 2 5 o 1391.0 493.9 90.0 0.0 0.0 1 1 1 2 2 6 o 2145.0 631.5 0.0 0.0 0.0 1 1 1 2 2 7 o 2163.0 633.7 270.0 0.0 0.0 1 1 1 2 2 8 o 982.6 378.9 180.0 0.0 0.0 1 1 1 2 2 9 o 1423.0 501.6 90.0 0.0 0.0 1 1 1 2 2 10 o 2457.0 664.2 180.0 0.0 0.0 1 1 1 2 2 11 o 3479.0 705.2 90.0 0.0 0.0 1 1 1 3 0 1 o 2087.0 624.1 225.0 0.0 0.0 1 1 1 3 0 2 o 928.1 361.3 180.0 0.0 0.0 1 1 1 3 0 3 o 2575.0 673.6 135.0 0.0 0.0 1 1 1 3 0 4 o 833.0 329.4 270.0 0.0 0.0 1 1 1 3 0 5 o 1940.0 602.9 225.0 0.0 0.0 1 1 1 3 0 6 o 2210.0 639.4 0.0 0.0 0.0 1 1 1 3 0 7 o 3078.0 698.3 315.0 0.0 0.0 1 1 1 3 0 8 o 2558.0 672.3 90.0 0.0 0.0 1 1 1 3 0 9 o 1270.0 462.8 45.0 0.0 0.0 1 1 1 3 0 10 o 838.9 331.5 0.0 0.0 0.0 1 1 1 3 0 11 o 3403.0 704.5 315.0 0.0 0.0 1 1 1 3 1 0 o 3199.0 701.4 180.0 0.0 0.0 1 1 1 3 1 1 o 2965.0 491.1 142.6 114.0 982.1 1 1 1 3 1 2 o 2209.0 451.7 164.2 152.1 903.5 1 1 1 3 1 3 o 978.6 267.1 151.2 -113.6 534.2 1 1 1 3 1 4 o 1432.0 356.2 273.5 106.2 712.3 1 1 1 3 1 5 o 2109.0 443.0 213.4 164.4 886.1 1 1 1 3 1 6 o 1311.0 334.8 186.2 -211.8 669.6 1 1 1 3 1 7 o 2449.0 468.9 298.1 -174.7 937.8 1 1 1 3 1 8 o 3277.0 496.7 130.4 -217.3 993.5 1 1 1 3 1 9 o 1486.0 365.1 306.5 33.3 730.2 1 1 1 3 1 10 o 2621.0 478.5 219.9 -107.0 956.9 1 1 1 3 1 11 o 2481.0 471.0 120.6 -90.9 942.1 1 1 1 3 2 0 o 2726.0 683.4 180.0 0.0 0.0 1 1 1 3 2 1 o 2380.0 464.8 63.0 -51.3 929.5 1 1 1 3 2 2 o 3213.0 496.0 22.9 -145.8 992.0 1 1 1 3 2 3 o 3366.0 497.9 21.6 -10.5 995.7 1 1 1 3 2 4 o 3037.0 492.6 278.0 221.8 985.2 1 1 1 3 2 5 o 1804.0 410.4 158.2 -64.7 820.9 1 1 1 3 2 6 o 2079.0 440.4 315.8 -78.3 880.9 1 1 1 3 2 7 o 3123.0 494.6 180.5 24.0 989.3 1 1 1 3 2 8 o 1855.0 416.2 201.0 -225.6 832.4 1 1 1 3 2 9 o 1222.0 318.0 322.0 130.1 636.1 1 1 1 3 2 10 o 2486.0 471.3 294.5 -58.2 942.7 1 1 1 3 2 11 o 1089.0 291.1 186.5 36.3 582.2 1 1 1 3 3 0 o 1917.0 599.3 180.0 0.0 0.0 1 1 1 3 3 1 o 1288.0 467.7 90.0 0.0 0.0 1 1 1 3 3 2 o 3157.0 700.4 0.0 0.0 0.0 1 1 1 3 3 3 o 4166.0 703.1 270.0 0.0 0.0 1 1 1 3 3 4 o 1377.0 490.4 180.0 0.0 0.0 1 1 1 3 3 5 o 1081.0 409.4 90.0 0.0 0.0 1 1 1 3 3 6 o 699.3 282.2 180.0 0.0 0.0 1 1 1 3 3 7 o 794.6 316.2 270.0 0.0 0.0 1 1 1 3 3 8 o 1197.0 443.0 180.0 0.0 0.0 1 1 1 3 3 9 o 1282.0 466.1 270.0 0.0 0.0 1 1 1 3 3 10 o 492.5 203.7 0.0 0.0 0.0 1 1 1 3 3 11 o 1948.0 604.1 270.0 0.0 0.0 1 1 1 4 0 0 o 4728.0 697.0 180.0 0.0 0.0 1 1 1 4 0 1 o 1289.0 467.9 135.0 0.0 0.0 1 1 1 4 0 2 o 3879.0 705.3 270.0 0.0 0.0 1 1 1 4 0 3 o 2744.0 684.4 225.0 0.0 0.0 1 1 1 4 0 4 o 673.0 272.5 0.0 0.0 0.0 1 1 1 4 0 5 o 1621.0 545.7 315.0 0.0 0.0 1 1 1 4 0 6 o 2106.0 626.5 90.0 0.0 0.0 1 1 1 4 0 7 o 2433.0 662.1 45.0 0.0 0.0 1 1 1 4 0 8 o 2099.0 625.6 360.0 0.0 0.0 1 1 1 4 0 9 o 3259.0 702.5 315.0 0.0 0.0 1 1 1 4 0 10 o 1650.0 551.5 90.0 0.0 0.0 1 1 1 4 0 11 o 2145.0 631.4 225.0 0.0 0.0 1 1 1 4 1 0 o 1533.0 526.9 360.0 0.0 0.0 1 1 1 4 1 1 o 1806.0 410.6 235.8 87.9 821.3 1 1 1 4 1 2 o 4035.0 498.0 111.9 7.0 996.0 1 1 1 4 1 3 o 2237.0 454.1 332.9 -142.8 908.1 1 1 1 4 1 4 o 2008.0 433.5 136.2 -8.5 866.9 1 1 1 4 1 5 o 1913.0 423.3 333.5 -2.1 846.7 1 1 1 4 1 6 o 1433.0 356.4 196.8 50.1 712.8 1 1 1 4 1 7 o 1785.0 408.1 191.9 29.6 816.2 1 1 1 4 1 8 o 1517.0 370.1 193.6 32.2 740.2 1 1 1 4 1 9 o 2931.0 490.2 318.7 -31.3 980.4 1 1 1 4 1 10 o 2663.0 480.2 80.5 -181.8 960.5 1 1 1 4 1 11 o 1865.0 417.8 147.4 51.6 835.6 1 1 1 4 2 0 o 2311.0 650.5 180.0 0.0 0.0 1 1 1 4 2 1 o 2840.0 487.3 86.4 101.6 974.7 1 1 1 4 2 2 o 3784.0 499.0 356.8 -24.5 998.0 1 1 1 4 2 3 o 3328.0 497.5 176.8 1.5 995.1 1 1 1 4 2 4 o 1850.0 415.9 162.8 -119.7 831.8 1 1 1 4 2 5 o 2407.0 466.4 224.6 -102.9 932.8 1 1 1 4 2 6 o 1570.0 378.2 252.0 37.8 756.4 1 1 1 4 2 7 o 1588.0 380.9 239.1 -99.9 761.9 1 1 1 4 2 8 o 3785.0 499.0 50.2 -50.3 998.0 1 1 1 4 2 9 o 1122.0 298.0 247.7 -73.2 596.0 1 1 1 4 2 10 o 1012.0 274.4 109.9 -45.8 548.7 1 1 1 4 2 11 o 2507.0 472.3 154.6 179.9 944.6 1 1 1 4 3 0 o 3900.0 705.2 0.0 0.0 0.0 1 1 1 4 3 1 o 3718.0 499.0 141.1 -140.6 998.1 1 1 1 4 3 2 o 3205.0 496.0 212.4 13.3 992.0 1 1 1 4 3 3 o 3366.0 497.8 38.3 72.7 995.7 1 1 1 4 3 4 o 1597.0 382.2 335.3 56.4 764.4 1 1 1 4 3 5 o 1924.0 424.5 24.6 71.0 848.9 1 1 1 4 3 6 o 801.4 225.3 52.7 -43.7 450.6 1 1 1 4 3 7 o 1896.0 421.4 344.1 66.1 842.8 1 1 1 4 3 8 o 3235.0 496.4 240.9 -54.5 992.9 1 1 1 4 3 9 o 1831.0 413.7 358.9 44.4 827.4 1 1 1 4 3 10 o 2687.0 481.4 79.3 132.8 962.8 1 1 1 4 3 11 o 1295.0 331.9 317.6 -109.5 663.8 1 1 1 4 4 0 o 5093.0 693.1 180.0 0.0 0.0 1 1 1 4 4 1 o 2311.0 650.4 270.0 0.0 0.0 1 1 1 4 4 2 o 1632.0 547.9 180.0 0.0 0.0 1 1 1 4 4 3 o 2443.0 663.0 90.0 0.0 0.0 1 1 1 4 4 4 o 1703.0 562.0 0.0 0.0 0.0 1 1 1 4 4 5 o 3563.0 705.6 270.0 0.0 0.0 1 1 1 4 4 6 o 473.5 196.3 180.0 0.0 0.0 1 1 1 4 4 7 o 768.2 306.9 270.0 0.0 0.0 1 1 1 4 4 8 o 1498.0 518.9 0.0 0.0 0.0 1 1 1 4 4 9 o 1507.0 521.1 90.0 0.0 0.0 1 1 1 4 4 10 o 1087.0 411.1 0.0 0.0 0.0 1 1 1 4 4 11 o 3032.0 696.9 270.0 0.0 0.0 1 1 1 5 0 1 o 3384.0 704.3 45.0 0.0 0.0 1 1 1 5 0 2 o 2271.0 646.2 180.0 0.0 0.0 1 1 1 5 0 3 o 928.7 361.5 315.0 0.0 0.0 1 1 1 5 0 4 o 2704.0 682.1 90.0 0.0 0.0 1 1 1 5 0 5 o 3422.0 704.7 45.0 0.0 0.0 1 1 1 5 0 6 o 1529.0 526.0 0.0 0.0 0.0 1 1 1 5 0 7 o 579.7 237.5 135.0 0.0 0.0 1 1 1 5 0 8 o 3265.0 702.6 270.0 0.0 0.0 1 1 1 5 0 9 o 1778.0 575.9 45.0 0.0 0.0 1 1 1 5 0 10 o 1681.0 557.6 0.0 0.0 0.0 1 1 1 5 0 11 o 563.2 231.2 315.0 0.0 0.0 1 1 1 5 1 0 o 3484.0 705.2 0.0 0.0 0.0 1 1 1 5 1 1 o 1436.0 356.8 54.7 17.7 713.5 1 1 1 5 1 2 o 4051.0 497.9 193.3 85.6 995.8 1 1 1 5 1 3 o 2887.0 488.7 212.6 166.7 977.5 1 1 1 5 1 4 o 2872.0 488.2 295.5 184.6 976.5 1 1 1 5 1 5 o 2717.0 482.3 157.9 -257.4 964.7 1 1 1 5 1 6 o 3095.0 494.1 65.3 -40.4 988.2 1 1 1 5 1 7 o 921.6 254.0 96.9 17.1 508.0 1 1 1 5 1 8 o 942.1 258.8 302.7 -93.9 517.6 1 1 1 5 1 9 o 3233.0 496.2 183.3 -179.3 992.5 1 1 1 5 1 10 o 2587.0 476.8 40.4 96.7 953.6 1 1 1 5 1 11 o 1677.0 393.2 260.1 -250.8 786.4 1 1 1 5 2 0 o 2775.0 686.0 180.0 0.0 0.0 1 1 1 5 2 1 o 4569.0 494.1 272.7 -93.1 988.3 1 1 1 5 2 2 o 2394.0 465.6 84.5 58.3 931.3 1 1 1 5 2 3 o 1627.0 386.6 112.0 -31.9 773.3 1 1 1 5 2 4 o 1228.0 319.3 15.0 -188.2 638.6 1 1 1 5 2 5 o 2004.0 433.0 201.9 84.3 866.0 1 1 1 5 2 6 o 2232.0 453.8 340.2 65.4 907.6 1 1 1 5 2 7 o 2756.0 484.0 275.1 -226.6 968.0 1 1 1 5 2 8 o 2985.0 491.7 296.8 -28.8 983.3 1 1 1 5 2 9 o 1288.0 330.7 349.8 33.9 661.5 1 1 1 5 2 10 o 3156.0 495.2 134.9 46.3 990.4 1 1 1 5 2 11 o 2877.0 488.6 228.1 -0.8 977.2 1 1 1 5 3 0 o 1063.0 404.0 0.0 0.0 0.0 1 1 1 5 3 1 o 1623.0 386.0 40.6 13.4 772.1 1 1 1 5 3 2 o 2726.0 483.2 208.3 -57.8 966.4 1 1 1 5 3 3 o 2739.0 483.7 188.0 -99.7 967.3 1 1 1 5 3 4 o 2724.0 482.9 78.3 -149.8 965.9 1 1 1 5 3 5 o 2253.0 455.4 17.3 107.8 910.8 1 1 1 5 3 6 o 1170.0 307.8 229.7 0.2 615.6 1 1 1 5 3 7 o 2864.0 488.2 139.2 47.7 976.4 1 1 1 5 3 8 o 2701.0 482.1 333.0 91.7 964.2 1 1 1 5 3 9 o 1915.0 423.4 69.0 126.6 846.7 1 1 1 5 3 10 o 1249.0 323.2 241.8 -214.9 646.4 1 1 1 5 3 11 o 2912.0 489.7 339.1 8.4 979.3 1 1 1 5 4 0 o 2056.0 619.9 180.0 0.0 0.0 1 1 1 5 4 1 o 1650.0 390.0 140.7 -27.8 780.0 1 1 1 5 4 2 o 3763.0 499.0 273.2 25.6 998.1 1 1 1 5 4 3 o 4558.0 494.2 192.9 -84.6 988.4 1 1 1 5 4 4 o 1990.0 431.6 301.4 57.4 863.1 1 1 1 5 4 5 o 669.1 191.7 315.9 -29.8 383.4 1 1 1 5 4 6 o 2059.0 438.5 19.6 69.1 877.0 1 1 1 5 4 7 o 2982.0 491.6 154.3 -22.6 983.2 1 1 1 5 4 8 o 3359.0 497.2 25.4 -374.9 994.4 1 1 1 5 4 9 o 2679.0 481.1 335.4 -105.4 962.2 1 1 1 5 4 10 o 2509.0 472.5 93.5 153.2 945.0 1 1 1 5 4 11 o 713.2 203.4 65.3 118.9 406.9 1 1 1 5 5 0 o 2665.0 679.6 180.0 0.0 0.0 1 1 1 5 5 1 o 1149.0 429.4 90.0 0.0 0.0 1 1 1 5 5 2 o 1029.0 393.4 180.0 0.0 0.0 1 1 1 5 5 3 o 1043.0 397.8 270.0 0.0 0.0 1 1 1 5 5 4 o 1627.0 546.8 180.0 0.0 0.0 1 1 1 5 5 5 o 1899.0 596.5 270.0 0.0 0.0 1 1 1 5 5 6 o 999.5 384.2 0.0 0.0 0.0 1 1 1 5 5 7 o 922.7 359.5 270.0 0.0 0.0 1 1 1 5 5 8 o 3790.0 705.7 0.0 0.0 0.0 1 1 1 5 5 9 o 924.6 360.2 270.0 0.0 0.0 1 1 1 5 5 10 o 3670.0 705.9 180.0 0.0 0.0 1 1 1 5 5 11 o 1288.0 467.6 270.0 0.0 0.0 1 1 1 6 0 0 o 1536.0 527.5 180.0 0.0 0.0 1 1 1 6 0 1 o 877.8 344.6 315.0 0.0 0.0 1 1 1 6 0 2 o 1092.0 412.4 270.0 0.0 0.0 1 1 1 6 0 3 o 3447.0 704.9 45.0 0.0 0.0 1 1 1 6 0 4 o 3239.0 702.1 180.0 0.0 0.0 1 1 1 6 0 5 o 1941.0 603.1 135.0 0.0 0.0 1 1 1 6 0 6 o 2563.0 672.7 270.0 0.0 0.0 1 1 1 6 0 7 o 2099.0 625.6 45.0 0.0 0.0 1 1 1 6 0 8 o 1394.0 494.5 0.0 0.0 0.0 1 1 1 6 0 9 o 1897.0 596.1 315.0 0.0 0.0 1 1 1 6 0 10 o 2889.0 691.5 90.0 0.0 0.0 1 1 1 6 0 11 o 1283.0 466.3 225.0 0.0 0.0 1 1 1 6 1 0 o 3360.0 704.0 180.0 0.0 0.0 1 1 1 6 1 1 o 1145.0 302.8 317.6 -183.4 605.5 1 1 1 6 1 2 o 2108.0 442.9 181.1 -169.3 885.9 1 1 1 6 1 3 o 3099.0 494.2 324.3 80.4 988.3 1 1 1 6 1 4 o 2347.0 462.3 244.7 -125.7 924.7 1 1 1 6 1 5 o 1390.0 349.0 256.1 -1.8 698.0 1 1 1 6 1 6 o 667.6 191.5 114.5 -82.8 383.0 1 1 1 6 1 7 o 3849.0 498.4 34.7 -473.0 996.8 1 1 1 6 1 8 o 2377.0 464.5 230.2 -68.0 929.1 1 1 1 6 1 9 o 1766.0 405.6 320.2 68.4 811.1 1 1 1 6 1 10 o 2044.0 437.0 43.0 108.6 873.9 1 1 1 6 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