ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | PHASER | | 位相決定 | PHENIX | (1.10.1_2155: ???)精密化 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 1PUD 解像度: 1.681→26.469 Å / SU ML: 0.14 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 17.08
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1844 | 2343 | 5.08 % |
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Rwork | 0.1597 | - | - |
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obs | 0.161 | 46161 | 98.68 % |
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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: 1.681→26.469 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2790 | 0 | 25 | 270 | 3085 |
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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 | 2914 | X-RAY DIFFRACTION | f_angle_d0.885 | 3932 | X-RAY DIFFRACTION | f_dihedral_angle_d15.301 | 1749 | X-RAY DIFFRACTION | f_chiral_restr0.053 | 418 | X-RAY DIFFRACTION | f_plane_restr0.006 | 521 | | | | | |
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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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1.6808-1.7151 | 0.1914 | 148 | 0.1837 | 2408 | X-RAY DIFFRACTION | 93 | 1.7151-1.7524 | 0.2023 | 135 | 0.1757 | 2524 | X-RAY DIFFRACTION | 97 | 1.7524-1.7932 | 0.1908 | 145 | 0.1695 | 2526 | X-RAY DIFFRACTION | 98 | 1.7932-1.838 | 0.1832 | 137 | 0.1608 | 2546 | X-RAY DIFFRACTION | 99 | 1.838-1.8877 | 0.1924 | 143 | 0.1619 | 2581 | X-RAY DIFFRACTION | 99 | 1.8877-1.9432 | 0.2014 | 123 | 0.1629 | 2599 | X-RAY DIFFRACTION | 99 | 1.9432-2.0059 | 0.1842 | 141 | 0.1555 | 2601 | X-RAY DIFFRACTION | 100 | 2.0059-2.0776 | 0.1852 | 143 | 0.1503 | 2605 | X-RAY DIFFRACTION | 99 | 2.0776-2.1607 | 0.1631 | 124 | 0.1449 | 2579 | X-RAY DIFFRACTION | 99 | 2.1607-2.259 | 0.1977 | 143 | 0.1555 | 2576 | X-RAY DIFFRACTION | 100 | 2.259-2.378 | 0.1727 | 130 | 0.158 | 2601 | X-RAY DIFFRACTION | 100 | 2.378-2.5269 | 0.2035 | 123 | 0.1601 | 2619 | X-RAY DIFFRACTION | 99 | 2.5269-2.7218 | 0.1994 | 137 | 0.1636 | 2592 | X-RAY DIFFRACTION | 100 | 2.7218-2.9954 | 0.1942 | 140 | 0.1643 | 2606 | X-RAY DIFFRACTION | 99 | 2.9954-3.4281 | 0.1694 | 126 | 0.1532 | 2624 | X-RAY DIFFRACTION | 99 | 3.4281-4.316 | 0.1634 | 145 | 0.1456 | 2638 | X-RAY DIFFRACTION | 99 | 4.316-26.472 | 0.1907 | 160 | 0.1771 | 2593 | X-RAY DIFFRACTION | 98 |
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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 | 2.3484 | -0.7432 | 0.1409 | 0.6369 | 0.188 | 0.9616 | -0.0035 | 0.0851 | 0.0431 | -0.0332 | -0.026 | 0.0373 | 0.0141 | -0.1056 | 0.0225 | 0.1191 | -0.0181 | -0.0029 | 0.0911 | 0.0072 | 0.1224 | 92.9251 | 4.7892 | 88.0537 | 2 | 2.5565 | -0.247 | 1.1111 | 2.0858 | 0.1746 | 1.7466 | -0.2818 | 0.1181 | 0.5155 | -0.3402 | -0.0403 | 0.1455 | -0.5684 | -0.1576 | 0.2835 | 0.2592 | 0.0186 | -0.0541 | 0.1782 | 0.0061 | 0.241 | 89.3896 | 23.089 | 97.8533 | 3 | 0.5501 | -0.2858 | 0.0678 | 1.1095 | 0.6572 | 1.0978 | 0.0354 | -0.0674 | 0.1217 | -0.0581 | 0.0347 | -0.1378 | -0.1496 | 0.1043 | -0.0654 | 0.1112 | -0.0034 | 0.004 | 0.0796 | -0.0088 | 0.1294 | 106.0064 | 14.0893 | 96.9649 | 4 | 1.4581 | -0.8468 | 2.0932 | 0.6753 | -1.2722 | 3.0317 | -0.0557 | 0.1124 | 0.0525 | -0.0299 | -0.0162 | -0.038 | -0.0836 | 0.0731 | 0.0728 | 0.1538 | -0.0138 | 0.0171 | 0.1085 | 0.0029 | 0.137 | 102.3314 | 7.8559 | 69.1627 |
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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 11 through 104 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 105 through 147 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 148 through 274 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 275 through 383 ) | | | |
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