ソフトウェア 名称 バージョン 分類 NB XSCALEデータスケーリング Show PHASER2.5.3位相決定 Show PHENIX1.8.2_1309精密化 Show PDB_EXTRACT3.14 データ抽出 Show XDSデータスケーリング XDSデータ削減
精密化 構造決定の手法 : 分子置換 / 解像度 : 1.76→47.808 Å / SU ML : 0.18 / σ(F) : 1.33 / 位相誤差 : 21.06 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.2164 2894 5 % Rwork 0.185 - - obs 0.1866 57869 97.31 %
溶媒の処理 減衰半径 : 0.9 Å / VDWプローブ半径 : 1.11 Å / 溶媒モデル : FLAT BULK SOLVENT MODEL原子変位パラメータ Biso mean : 23.89 Å2 精密化ステップ サイクル : LAST / 解像度 : 1.76→47.808 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4723 0 46 324 5093
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.013 4932 X-RAY DIFFRACTION f_angle_d1.362 6746 X-RAY DIFFRACTION f_dihedral_angle_d13.333 1770 X-RAY DIFFRACTION f_chiral_restr0.058 749 X-RAY DIFFRACTION f_plane_restr0.008 894
Refine LS restraints NCS Ens-ID Dom-ID Auth asym-ID 数 Refine-ID Rms タイプ 1 1 A2808 X-RAY DIFFRACTION 4.526 TORSIONAL1 2 B2808 X-RAY DIFFRACTION 4.526 TORSIONAL
LS精密化 シェル 大きな表を表示 (7 x 21) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.76-1.7889 0.2758 140 0.2068 2653 X-RAY DIFFRACTION 100 1.7889-1.8197 0.2252 139 0.1774 2652 X-RAY DIFFRACTION 100 1.8197-1.8528 0.2453 139 0.1876 2633 X-RAY DIFFRACTION 100 1.8528-1.8884 0.2899 139 0.2593 2636 X-RAY DIFFRACTION 98 1.8884-1.927 0.5335 112 0.5111 2102 X-RAY DIFFRACTION 80 1.927-1.9689 0.3794 124 0.3419 2353 X-RAY DIFFRACTION 89 1.9689-2.0147 0.2197 140 0.1971 2671 X-RAY DIFFRACTION 100 2.0147-2.0651 0.2385 137 0.217 2595 X-RAY DIFFRACTION 98 2.0651-2.1209 0.3173 136 0.2189 2587 X-RAY DIFFRACTION 97 2.1209-2.1833 0.189 140 0.1854 2658 X-RAY DIFFRACTION 100 2.1833-2.2538 0.3098 130 0.256 2522 X-RAY DIFFRACTION 94 2.2538-2.3343 0.2704 138 0.1972 2609 X-RAY DIFFRACTION 97 2.3343-2.4278 0.2024 141 0.1679 2672 X-RAY DIFFRACTION 100 2.4278-2.5383 0.2134 140 0.1706 2664 X-RAY DIFFRACTION 100 2.5383-2.6721 0.203 141 0.1702 2673 X-RAY DIFFRACTION 99 2.6721-2.8395 0.2158 141 0.1677 2684 X-RAY DIFFRACTION 100 2.8395-3.0587 0.1893 141 0.1766 2687 X-RAY DIFFRACTION 99 3.0587-3.3664 0.1991 143 0.177 2705 X-RAY DIFFRACTION 99 3.3664-3.8534 0.1886 140 0.163 2656 X-RAY DIFFRACTION 97 3.8534-4.8541 0.1441 142 0.1326 2707 X-RAY DIFFRACTION 98 4.8541-47.8257 0.1766 151 0.1469 2856 X-RAY DIFFRACTION 99
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 11) 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 0.7991 -0.0533 -0.2783 1.7902 1.0058 1.6077 0.0101 -0.0813 0.0038 -0.0249 -0.0284 0.0066 -0.0402 0.0003 0.0227 0.0876 0.0038 -0.0078 0.1333 0.0187 0.1209 11.0374 104.1133 30.0678 2 1.1103 -0.3856 -0.776 3.564 -0.1001 1.477 0.0583 -0.1659 0.1237 0.2839 -0.092 -0.261 -0.083 0.0979 0.008 0.1523 -0.037 -0.0267 0.1885 -0.0301 0.1361 18.8502 111.7608 41.8135 3 0.9568 0.1909 0.0395 1.2094 0.154 1.0502 0.0076 0.0981 -0.0707 -0.1161 -0.0466 -0.0649 0.0483 0.0492 0.0274 0.1245 0.0072 0.0026 0.1222 -0.0044 0.1438 13.7248 91.6344 20.2432 4 2.1792 -0.5318 0.7095 0.3066 -0.4096 0.749 0.0405 -0.0083 -0.0586 -0.0172 -0.0008 -0.0097 0.0984 0.0091 -0.0508 0.1754 0.008 0.0039 0.1325 -0.012 0.1566 17.2833 118.7113 15.4723 5 2.6454 -0.2958 0.1774 2.1355 -1.6533 2.0465 0.0948 0.1688 -0.1215 -0.3278 -0.1803 -0.1095 0.3289 -0.1011 0.0761 0.1596 0.0285 0.0286 0.1829 -0.0192 0.173 36.4284 114.3443 18.5903 6 1.9555 -1.494 0.9007 5.2262 -3.1694 3.3232 0.0526 -0.1455 -0.0379 0.1585 -0.0476 -0.0758 -0.0337 0.1198 0.0238 0.1183 -0.0206 -0.0103 0.1866 -0.0208 0.1501 32.2272 113.9927 30.3129 7 1.8506 -0.5125 0.5729 3.2104 -1.3463 1.9852 0.0228 -0.0882 0.0413 0.1803 -0.1824 -0.2931 -0.0513 0.1406 0.1951 0.108 0.0084 -0.0202 0.2143 -0.0174 0.182 38.565 117.4844 27.1944 8 2.3806 -2.867 -0.7473 4.2087 -0.2495 1.811 -0.0016 -0.2181 0.3678 0.4097 0.0903 -0.4377 -0.381 0.06 -0.1351 0.1989 -0.0309 -0.0281 0.1789 -0.0341 0.2054 25.8485 127.2842 30.5314 9 1.6462 -0.1377 0.5007 1.0777 0.0497 1.8507 0.0308 0.1137 0.214 -0.0269 -0.0476 -0.0041 -0.0588 0.0631 0.019 0.1354 0.0169 0.0086 0.1262 0.0178 0.137 18.6205 125.3004 15.0811 10 2.4297 -1.126 -0.4169 2.8724 0.1948 3.4349 0.0047 0.0079 -0.0528 0.0651 0.0614 0.176 0.1024 -0.3349 -0.0422 0.1022 -0.0146 -0.0178 0.1111 0.0102 0.1244 1.619 123.819 9.6843 11 1.544 -2.5046 0.9433 4.8959 0.5807 5.1131 0.0207 0.1372 0.1301 -0.3746 -0.103 0.0585 -0.2128 -0.2512 0.03 0.1628 -0.02 -0.0215 0.2061 -0.0112 0.1949 0.4968 124.4966 2.886
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 225 through 323 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 324 through 399 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 400 through 530 )4 X-RAY DIFFRACTION 4 chain 'B' and (resid 225 through 292 )5 X-RAY DIFFRACTION 5 chain 'B' and (resid 293 through 323 )6 X-RAY DIFFRACTION 6 chain 'B' and (resid 324 through 352 )7 X-RAY DIFFRACTION 7 chain 'B' and (resid 353 through 380 )8 X-RAY DIFFRACTION 8 chain 'B' and (resid 381 through 399 )9 X-RAY DIFFRACTION 9 chain 'B' and (resid 400 through 464 )10 X-RAY DIFFRACTION 10 chain 'B' and (resid 465 through 513 )11 X-RAY DIFFRACTION 11 chain 'B' and (resid 514 through 530 )