ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.13_2998: ???)精密化 | XDS | VERSION Jun 1, 2017データ削減 | XSCALE | VERSION Jun 1, 2017データスケーリング | PHASER | | 位相決定 | | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 4ROX 解像度: 1.4→33.692 Å / SU ML: 0.13 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 15.45
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1676 | 2898 | 5 % |
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Rwork | 0.1485 | - | - |
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obs | 0.1495 | 57927 | 99.68 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.4→33.692 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2346 | 0 | 34 | 310 | 2690 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.007 | 2488 | X-RAY DIFFRACTION | f_angle_d0.883 | 3438 | X-RAY DIFFRACTION | f_dihedral_angle_d13.719 | 893 | X-RAY DIFFRACTION | f_chiral_restr0.081 | 387 | X-RAY DIFFRACTION | f_plane_restr0.007 | 453 | | | | | |
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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 (%) |
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1.3985-1.4214 | 0.3508 | 131 | 0.3615 | 2471 | X-RAY DIFFRACTION | 95 | 1.4214-1.4459 | 0.2259 | 136 | 0.2272 | 2595 | X-RAY DIFFRACTION | 100 | 1.4459-1.4722 | 0.1806 | 138 | 0.1653 | 2621 | X-RAY DIFFRACTION | 100 | 1.4722-1.5005 | 0.1958 | 136 | 0.1563 | 2573 | X-RAY DIFFRACTION | 100 | 1.5005-1.5312 | 0.1696 | 138 | 0.1562 | 2623 | X-RAY DIFFRACTION | 100 | 1.5312-1.5645 | 0.1819 | 136 | 0.1596 | 2590 | X-RAY DIFFRACTION | 100 | 1.5645-1.6009 | 0.1656 | 138 | 0.1373 | 2612 | X-RAY DIFFRACTION | 100 | 1.6009-1.6409 | 0.1733 | 136 | 0.1399 | 2592 | X-RAY DIFFRACTION | 100 | 1.6409-1.6853 | 0.1831 | 138 | 0.1451 | 2629 | X-RAY DIFFRACTION | 100 | 1.6853-1.7349 | 0.1845 | 137 | 0.1396 | 2606 | X-RAY DIFFRACTION | 100 | 1.7349-1.7908 | 0.161 | 137 | 0.1415 | 2599 | X-RAY DIFFRACTION | 100 | 1.7908-1.8548 | 0.1666 | 138 | 0.1427 | 2609 | X-RAY DIFFRACTION | 100 | 1.8548-1.9291 | 0.1703 | 138 | 0.1437 | 2626 | X-RAY DIFFRACTION | 100 | 1.9291-2.0169 | 0.1614 | 139 | 0.1458 | 2638 | X-RAY DIFFRACTION | 100 | 2.0169-2.1232 | 0.1685 | 137 | 0.1425 | 2607 | X-RAY DIFFRACTION | 100 | 2.1232-2.2562 | 0.1706 | 139 | 0.1391 | 2640 | X-RAY DIFFRACTION | 100 | 2.2562-2.4304 | 0.1788 | 138 | 0.1396 | 2619 | X-RAY DIFFRACTION | 99 | 2.4304-2.6749 | 0.1289 | 139 | 0.1491 | 2654 | X-RAY DIFFRACTION | 100 | 2.6749-3.0617 | 0.1674 | 141 | 0.1546 | 2667 | X-RAY DIFFRACTION | 100 | 3.0617-3.8565 | 0.1639 | 141 | 0.1469 | 2692 | X-RAY DIFFRACTION | 100 | 3.8565-33.7022 | 0.1559 | 147 | 0.1402 | 2789 | X-RAY DIFFRACTION | 100 |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION 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) |
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1 | 0.655 | 0.4786 | -0.2441 | 1.3738 | -0.5485 | 0.4549 | 0.0087 | -0.0079 | 0.0393 | 0.0539 | 0.0206 | 0.1067 | -0.008 | -0.0515 | -0.0371 | 0.1001 | 0.0006 | 0.0022 | 0.1231 | 0.0011 | 0.0978 | -10.6792 | -28.3528 | 15.3131 | 2 | 0.3738 | 0.0632 | -0.0646 | 0.5697 | -0.1206 | 0.2816 | -0.0138 | 0.0183 | -0.005 | -0.0395 | 0.0296 | 0.0608 | 0.0308 | -0.0538 | -0.0208 | 0.1015 | -0.0034 | -0.0006 | 0.1143 | 0.004 | 0.0944 | -10.2043 | -35.633 | 13.6407 | 3 | 2.3649 | -0.5203 | -0.1683 | 2.0308 | 0.1661 | 2.0303 | -0.0189 | 0.1217 | 0.0435 | -0.1041 | -0.018 | -0.1247 | 0.0442 | 0.1437 | 0.023 | 0.1082 | 0.0032 | 0.009 | 0.1283 | 0.0268 | 0.1092 | -0.3093 | -12.1111 | -0.1713 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 221 through 325 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 326 through 459 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 460 through 525 ) | | |
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