ソフトウェア 名称 バージョン 分類 CBASSデータ収集 PHASER位相決定 PHENIX(phenix.refine: 1.8.1_1168)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 / 解像度 : 1.52→19.405 Å / SU ML : 0.12 / σ(F) : 1.97 / 位相誤差 : 16.8 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Selection details Rfree 0.1677 3449 5.06 % random taking into account symmetry Rwork 0.1501 - - - obs 0.1511 68120 99.84 % - all - 68120 - -
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精密化ステップ サイクル : LAST / 解像度 : 1.52→19.405 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3286 0 47 492 3825
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.006 3513 X-RAY DIFFRACTION f_angle_d1.156 4778 X-RAY DIFFRACTION f_dihedral_angle_d15.11 1267 X-RAY DIFFRACTION f_chiral_restr0.082 499 X-RAY DIFFRACTION f_plane_restr0.005 635
LS精密化 シェル 大きな表を表示 (7 x 25) 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 (%)1.52-1.5452 0.2189 137 0.2078 2526 X-RAY DIFFRACTION 97 1.5452-1.5673 0.2261 125 0.1976 2552 X-RAY DIFFRACTION 100 1.5673-1.5907 0.2301 138 0.1927 2625 X-RAY DIFFRACTION 100 1.5907-1.6155 0.2215 153 0.1854 2588 X-RAY DIFFRACTION 100 1.6155-1.642 0.2096 148 0.179 2615 X-RAY DIFFRACTION 100 1.642-1.6703 0.2096 133 0.1727 2548 X-RAY DIFFRACTION 100 1.6703-1.7007 0.1878 119 0.1667 2622 X-RAY DIFFRACTION 100 1.7007-1.7334 0.1905 118 0.1635 2627 X-RAY DIFFRACTION 100 1.7334-1.7687 0.1911 139 0.1611 2589 X-RAY DIFFRACTION 100 1.7687-1.8072 0.1997 137 0.1546 2568 X-RAY DIFFRACTION 100 1.8072-1.8492 0.1706 160 0.1433 2564 X-RAY DIFFRACTION 100 1.8492-1.8954 0.1671 134 0.1554 2576 X-RAY DIFFRACTION 100 1.8954-1.9466 0.1498 149 0.153 2583 X-RAY DIFFRACTION 100 1.9466-2.0038 0.1686 127 0.1397 2591 X-RAY DIFFRACTION 100 2.0038-2.0684 0.1712 135 0.137 2632 X-RAY DIFFRACTION 100 2.0684-2.1422 0.1595 143 0.1382 2577 X-RAY DIFFRACTION 100 2.1422-2.2279 0.1473 134 0.1399 2589 X-RAY DIFFRACTION 100 2.2279-2.3291 0.1718 152 0.149 2562 X-RAY DIFFRACTION 100 2.3291-2.4517 0.1462 116 0.1427 2610 X-RAY DIFFRACTION 100 2.4517-2.605 0.1694 132 0.1486 2613 X-RAY DIFFRACTION 100 2.605-2.8055 0.1814 131 0.1483 2606 X-RAY DIFFRACTION 100 2.8055-3.0869 0.1598 147 0.1437 2571 X-RAY DIFFRACTION 100 3.0869-3.5312 0.1393 143 0.1395 2570 X-RAY DIFFRACTION 100 3.5312-4.4401 0.1593 144 0.1363 2590 X-RAY DIFFRACTION 100 4.4401-19.4069 0.1629 155 0.1624 2577 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 4) 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 0.3244 0.0144 -0.1741 0.2425 -0.1303 0.1714 -0.0072 0.0705 -0.0657 -0.0633 -0.0042 0.0226 0.0616 -0.0585 0.0178 0.0968 -0.0032 -0.0105 0.1001 -0.0167 0.0948 33.2857 13.082 15.4111 2 0.729 -0.3497 0.3345 0.7724 -0.638 2.027 0.0542 -0.0464 -0.1458 -0.0392 0.0232 0.0838 0.2575 -0.0878 -0.0495 0.1306 -0.0268 0.009 0.1193 -0.0024 0.1429 21.1489 2.6197 27.8783 3 0.452 -0.1944 0.1663 0.4423 -0.3645 1.6263 -0.0015 0.0573 -0.041 -0.0048 0.0142 0.0326 0.0229 -0.1769 -0.0287 0.1209 -0.0224 -0.014 0.1416 -0.0112 0.1473 15.4724 13.6298 19.3576 4 0.896 0.5613 -2.1762 0.4645 -1.7307 6.4598 -0.0373 0.1277 -0.016 0.0024 0.0606 0.0128 0.0055 -0.4213 -0.0281 0.1315 -0.0008 -0.0057 0.1369 -0.0179 0.1315 15.9772 22.8608 23.3286
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 ( CHAIN A AND RESID -11:245 ) A-11 - 245 2 X-RAY DIFFRACTION 2 ( CHAIN A AND RESID 246:307 )A246 - 307 3 X-RAY DIFFRACTION 3 ( CHAIN A AND RESID 308:375 )A308 - 375 4 X-RAY DIFFRACTION 4 ( CHAIN A AND RESID 376:414 )A376 - 414