ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.18.2精密化 | Aimless | | データスケーリング | XDS | | データ削減 | PHENIX | 1.18.2位相決定 | PDB_EXTRACT | 4 | データ抽出 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 6PQD 解像度: 1.54→39.34 Å / SU ML: 0.14 / 交差検証法: THROUGHOUT / σ(F): 1.35 / 位相誤差: 17.95 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1774 | 5138 | 10.06 % |
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Rwork | 0.1533 | - | - |
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obs | 0.1558 | 51073 | 96.18 % |
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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 / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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精密化ステップ | サイクル: LAST / 解像度: 1.54→39.34 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3000 | 0 | 61 | 528 | 3589 |
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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_d0.005 | 3151 | X-RAY DIFFRACTION | f_angle_d0.848 | 4307 | X-RAY DIFFRACTION | f_dihedral_angle_d22.283 | 1152 | X-RAY DIFFRACTION | f_chiral_restr0.052 | 469 | X-RAY DIFFRACTION | f_plane_restr0.006 | 571 | | | | | |
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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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1.54-1.56 | 0.2898 | 184 | 0.2444 | 1524 | X-RAY DIFFRACTION | 100 | 1.56-1.58 | 0.2416 | 176 | 0.237 | 1582 | X-RAY DIFFRACTION | 100 | 1.58-1.6 | 0.273 | 184 | 0.2266 | 1574 | X-RAY DIFFRACTION | 99 | 1.6-1.62 | 0.2677 | 161 | 0.2038 | 1579 | X-RAY DIFFRACTION | 100 | 1.62-1.64 | 0.2422 | 185 | 0.2145 | 1571 | X-RAY DIFFRACTION | 100 | 1.64-1.66 | 0.2366 | 176 | 0.2014 | 1602 | X-RAY DIFFRACTION | 99 | 1.66-1.68 | 0.2108 | 180 | 0.1962 | 1566 | X-RAY DIFFRACTION | 100 | 1.68-1.71 | 0.2093 | 167 | 0.1896 | 1593 | X-RAY DIFFRACTION | 100 | 1.71-1.73 | 0.2241 | 165 | 0.1801 | 1580 | X-RAY DIFFRACTION | 100 | 1.73-1.76 | 0.2205 | 191 | 0.1722 | 1557 | X-RAY DIFFRACTION | 100 | 1.76-1.79 | 0.2006 | 177 | 0.1751 | 1595 | X-RAY DIFFRACTION | 100 | 1.79-1.83 | 0.1848 | 161 | 0.1708 | 1562 | X-RAY DIFFRACTION | 100 | 1.83-1.86 | 0.1966 | 183 | 0.1696 | 1613 | X-RAY DIFFRACTION | 100 | 1.86-1.9 | 0.2044 | 169 | 0.1784 | 1533 | X-RAY DIFFRACTION | 97 | 1.9-1.94 | 0.1981 | 177 | 0.1738 | 1557 | X-RAY DIFFRACTION | 98 | 1.94-1.99 | 0.2181 | 173 | 0.1604 | 1534 | X-RAY DIFFRACTION | 99 | 1.99-2.03 | 0.2001 | 176 | 0.1497 | 1596 | X-RAY DIFFRACTION | 100 | 2.04-2.09 | 0.1546 | 174 | 0.1425 | 1572 | X-RAY DIFFRACTION | 99 | 2.09-2.15 | 0.1779 | 190 | 0.1455 | 1576 | X-RAY DIFFRACTION | 99 | 2.15-2.22 | 0.1826 | 169 | 0.1407 | 1581 | X-RAY DIFFRACTION | 99 | 2.22-2.3 | 0.1635 | 105 | 0.1327 | 950 | X-RAY DIFFRACTION | 60 | 2.3-2.39 | 0.1659 | 180 | 0.1425 | 1563 | X-RAY DIFFRACTION | 98 | 2.39-2.5 | 0.1635 | 167 | 0.1533 | 1571 | X-RAY DIFFRACTION | 98 | 2.5-2.63 | 0.1726 | 178 | 0.1451 | 1582 | X-RAY DIFFRACTION | 98 | 2.63-2.8 | 0.1553 | 138 | 0.1522 | 1221 | X-RAY DIFFRACTION | 77 | 2.8-3.01 | 0.1699 | 181 | 0.1454 | 1558 | X-RAY DIFFRACTION | 97 | 3.01-3.32 | 0.1622 | 167 | 0.1433 | 1541 | X-RAY DIFFRACTION | 96 | 3.32-3.8 | 0.1461 | 160 | 0.129 | 1394 | X-RAY DIFFRACTION | 86 | 3.8-4.78 | 0.1393 | 165 | 0.1186 | 1542 | X-RAY DIFFRACTION | 96 | 4.78-39.34 | 0.1603 | 179 | 0.1513 | 1566 | X-RAY DIFFRACTION | 94 |
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精密化 TLS | 手法: refined / Origin x: 5.3029 Å / Origin y: -6.3995 Å / Origin z: 19.2623 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.1351 Å2 | -0.0008 Å2 | 0.0104 Å2 | - | 0.0965 Å2 | -0.0019 Å2 | - | - | 0.0923 Å2 |
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L | 0.2672 °2 | -0.05 °2 | -0.0538 °2 | - | 0.9827 °2 | 0.1948 °2 | - | - | 0.4833 °2 |
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S | -0.0106 Å ° | -0.0061 Å ° | 0.0055 Å ° | -0.1454 Å ° | 0.0233 Å ° | -0.0359 Å ° | 0.0053 Å ° | 0.0071 Å ° | -0.0083 Å ° |
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精密化 TLSグループ | Selection details: all |
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