ソフトウェア 名称 バージョン 分類 MAR345データ収集 PHASER位相決定 PHENIX(phenix.refine: 1.7.3_928)精密化 HKL-2000データ削減 HKL-2000データスケーリング
精密化 構造決定の手法 : 分子置換開始モデル : SeMet-SAD model refined to 2.2 Angstrom-resolution
解像度 : 1.67→41.867 Å / SU ML : 0.13 / σ(F) : 1.42 / 位相誤差 : 15.51 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.1691 3547 5.01 % Rwork 0.147 - - obs 0.1482 70788 98.97 % all - 71527 -
溶媒の処理 減衰半径 : 0.98 Å / VDWプローブ半径 : 1.2 Å / 溶媒モデル : FLAT BULK SOLVENT MODEL原子変位パラメータ Biso mean : 26.8 Å2 Baniso -1 Baniso -2 Baniso -3 1- 2.7243 Å2 0 Å2 0 Å2 2- - 2.7243 Å2 -0 Å2 3- - - 3.3504 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.67→41.867 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3931 0 22 611 4564
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.009 4301 X-RAY DIFFRACTION f_angle_d1.313 5905 X-RAY DIFFRACTION f_dihedral_angle_d13.03 1562 X-RAY DIFFRACTION f_chiral_restr0.083 604 X-RAY DIFFRACTION f_plane_restr0.007 808
LS精密化 シェル 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.67-1.728 0.2173 335 0.1825 6394 X-RAY DIFFRACTION 95 1.728-1.7972 0.2012 356 0.1728 6621 X-RAY DIFFRACTION 98 1.7972-1.879 0.1921 349 0.1483 6640 X-RAY DIFFRACTION 99 1.879-1.9781 0.1685 350 0.1498 6673 X-RAY DIFFRACTION 99 1.9781-2.102 0.1709 352 0.1446 6730 X-RAY DIFFRACTION 100 2.102-2.2643 0.175 354 0.1407 6739 X-RAY DIFFRACTION 100 2.2643-2.4921 0.1652 358 0.1419 6789 X-RAY DIFFRACTION 100 2.4921-2.8527 0.1772 362 0.1564 6786 X-RAY DIFFRACTION 100 2.8527-3.5938 0.1785 351 0.1543 6861 X-RAY DIFFRACTION 100 3.5938-41.8805 0.1487 380 0.1359 7008 X-RAY DIFFRACTION 100
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 17) 大きな表を隠す ID L11 (°2 )L12 (°2 )L13 (°2 )L22 (°2 )L23 (°2 )L33 (°2 )S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2 )T12 (Å2 )T13 (Å2 )T22 (Å2 )T23 (Å2 )T33 (Å2 )Origin x (Å)Origin y (Å)Origin z (Å)1 1.2137 -0.1429 -0.0775 0.6043 0.0837 0.7544 0.0542 -0.1064 -0.0605 0.0625 -0.0233 -0.0367 0.0644 0.1519 -0.0684 0.1157 0.0253 0.0031 0.0785 0.013 0.0868 44.3144 -68.4571 24.9734 2 3.2521 -1.5232 -1.2582 2.2362 -0.6529 2.1326 0.0076 0.106 -0.5294 0.1474 -0.1262 0.5084 0.6977 -0.2958 -0.0465 0.3133 -0.0761 0.0293 0.0481 0.0525 0.2311 24.8196 -88.4145 27.6855 3 1.3166 0.0408 0.1809 1.8567 0.0167 0.666 -0.0327 -0.1022 0.0325 0.1385 0.0494 0.0503 0.0861 0.0486 -0.0193 0.1296 0.0051 0.0229 0.0889 0.0044 0.0432 37.5988 -68.0615 29.457 4 1.0964 0.6024 -0.3612 1.2886 0.0043 0.4748 -0.0013 -0.0757 -0.1384 0.1975 0.0181 -0.0083 0.0784 0.0611 -0.0052 0.1504 0.0097 0.0147 0.0776 0.0191 0.0938 36.6015 -75.9254 24.679 5 1.0835 -1.2612 -1.2349 1.2236 1.2705 2.984 0.0704 -0.1017 0.0733 -0.0449 -0.0119 -0.0495 -0.2345 -0.0599 -0.1313 0.1507 -0.027 0.0285 0.1054 0.0014 0.1258 30.4314 -64.0979 26.2973 6 0.5127 0.3419 0.6193 1.9047 0.2881 2.1814 0.035 -0.1347 0.0483 0.3298 0.0052 0.1553 0.017 -0.1372 -0.0546 0.148 0.0205 0.0557 0.1446 0.0176 0.1421 21.8162 -57.8642 33.3774 7 0.9487 -0.2607 -0.4633 1.0431 0.1229 1.8986 -0.0553 -0.1271 -0.1516 0.1312 0.0466 0.1226 0.1529 0.0607 0.0035 0.1724 -0.0348 0.0195 0.0805 0.0268 0.136 30.6893 -74.6272 28.3125 8 0.9258 0.0017 0.0675 1.4074 0.3082 0.7498 -0.0059 -0.0699 -0.0391 0.1993 0.0059 0.1006 0.1826 -0.0245 0.0019 0.1822 -0.0125 0.0408 0.1117 0.0628 0.0896 30.6912 -75.3627 31.5291 9 0.8582 0.6673 -0.0083 0.9656 -0.0627 0.8552 0.0949 -0.0624 0.1981 0.1796 -0.2401 0.3038 -0.1065 -0.9727 0.0838 0.1445 0.0839 0.0217 0.3597 -0.077 0.2514 7.5917 -41.3226 18.2931 10 1.2132 -0.1269 0.2837 0.9207 0.3042 0.8013 -0.1893 -0.1794 0.3806 -0.0592 0.0702 -0.0761 -0.3712 0.0766 0.019 0.2857 -0.0281 -0.0461 0.1152 -0.0642 0.2139 36.8085 -29.2061 29.6586 11 1.375 0.222 -0.1925 1.5381 -0.0445 1.0878 -0.1148 -0.1444 0.1442 0.0477 0.0881 0.1137 -0.0925 -0.0957 0.024 0.1258 0.0135 0 0.0977 -0.0168 0.0878 26.8576 -42.8814 29.2291 12 1.5724 0.6625 0.7017 1.9148 0.0269 0.7581 -0.0649 -0.1448 0.2832 0.1475 -0.0188 0.1325 -0.2561 -0.1187 0.037 0.1783 0.0164 -0.0048 0.0933 -0.0217 0.1415 27.7626 -34.9263 23.9447 13 1.4635 -1.1073 1.8186 1.0723 -0.9062 2.8345 0.1566 -0.0943 0.014 -0.1304 0.0344 0.1472 0.2141 0.0709 -0.2347 0.1494 -0.0107 0.0057 0.1047 -0.0006 0.1275 34.4129 -46.626 26.0509 14 0.9948 0.1389 -0.4026 1.7626 0.0284 1.3353 -0.0307 -0.207 0.0592 0.19 0.0218 -0.1926 0.0178 0.0326 -0.0077 0.1038 0.0044 -0.0189 0.1218 -0.0258 0.1179 42.977 -51.8052 32.6263 15 1.1003 -0.0479 -0.1158 0.6146 -0.3221 4.7061 0.0248 -0.1017 0.1934 0.1896 0.1827 -0.5243 -0.0069 0.421 -0.2143 0.2643 -0.0076 -0.0593 0.1336 -0.0621 0.2047 45.1813 -44.0425 31.3633 16 0.6935 0.2073 -0.1576 1.5829 1.3886 1.3816 -0.2156 -0.0181 0.2629 0.0134 0.0846 0.1317 -0.8072 -0.172 0.1806 0.2708 0.022 -0.0098 0.1498 -0.0203 0.2659 26.5025 -29.4364 24.3803 17 1.8229 0.2547 0.3093 1.3379 0.0835 1.6946 -0.0987 -0.0187 0.2283 0.066 0.0755 -0.0169 -0.3872 -0.0435 0.0077 0.2476 0.0086 -0.0234 0.108 -0.063 0.152 34.0868 -34.2972 30.8451
精密化 TLSグループ 大きな表を表示 (4 x 17) 大きな表を隠す ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 CHAIN A AND (RESSEQ 34:68)2 X-RAY DIFFRACTION 2 CHAIN A AND (RESSEQ 69:89)3 X-RAY DIFFRACTION 3 CHAIN A AND (RESSEQ 90:127)4 X-RAY DIFFRACTION 4 CHAIN A AND (RESSEQ 128:152)5 X-RAY DIFFRACTION 5 CHAIN A AND (RESSEQ 153:168)6 X-RAY DIFFRACTION 6 CHAIN A AND (RESSEQ 169:190)7 X-RAY DIFFRACTION 7 CHAIN A AND (RESSEQ 191:233)8 X-RAY DIFFRACTION 8 CHAIN A AND (RESSEQ 234:295)9 X-RAY DIFFRACTION 9 CHAIN B AND (RESSEQ 30:55)10 X-RAY DIFFRACTION 10 CHAIN B AND (RESSEQ 56:89)11 X-RAY DIFFRACTION 11 CHAIN B AND (RESSEQ 90:127)12 X-RAY DIFFRACTION 12 CHAIN B AND (RESSEQ 128:152)13 X-RAY DIFFRACTION 13 CHAIN B AND (RESSEQ 153:168)14 X-RAY DIFFRACTION 14 CHAIN B AND (RESSEQ 169:190)15 X-RAY DIFFRACTION 15 CHAIN B AND (RESSEQ 191:204)16 X-RAY DIFFRACTION 16 CHAIN B AND (RESSEQ 205:233)17 X-RAY DIFFRACTION 17 CHAIN B AND (RESSEQ 234:295)