ソフトウェア | 名称 | バージョン | 分類 |
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ADSC | Quantumデータ収集 | PHENIX | | モデル構築 | 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 | PHENIX | | 位相決定 | | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.5→39.44 Å / SU ML: 0.25 / σ(F): 0 / 位相誤差: 20.74 / 立体化学のターゲット値: MLHL
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2135 | 1982 | 7.47 % | random |
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Rwork | 0.1692 | - | - | - |
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obs | 0.1726 | 26535 | 98.61 % | - |
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all | - | 26922 | - | - |
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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: 2.5→39.44 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3597 | 0 | 0 | 261 | 3858 |
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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 | 3670 | X-RAY DIFFRACTION | f_angle_d1.048 | 4981 | X-RAY DIFFRACTION | f_dihedral_angle_d13.055 | 1334 | X-RAY DIFFRACTION | f_chiral_restr0.069 | 556 | X-RAY DIFFRACTION | f_plane_restr0.004 | 655 | | | | | |
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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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2.5-2.5606 | 0.2547 | 132 | 0.1902 | 1637 | X-RAY DIFFRACTION | 94 | 2.5606-2.6298 | 0.2575 | 135 | 0.1911 | 1688 | X-RAY DIFFRACTION | 97 | 2.6298-2.7072 | 0.284 | 135 | 0.1887 | 1707 | X-RAY DIFFRACTION | 98 | 2.7072-2.7945 | 0.2231 | 138 | 0.1911 | 1706 | X-RAY DIFFRACTION | 98 | 2.7945-2.8944 | 0.2395 | 141 | 0.1912 | 1722 | X-RAY DIFFRACTION | 98 | 2.8944-3.0102 | 0.2447 | 140 | 0.1996 | 1736 | X-RAY DIFFRACTION | 99 | 3.0102-3.1472 | 0.2394 | 142 | 0.1851 | 1748 | X-RAY DIFFRACTION | 100 | 3.1472-3.313 | 0.2489 | 143 | 0.1856 | 1759 | X-RAY DIFFRACTION | 99 | 3.313-3.5205 | 0.1945 | 141 | 0.1547 | 1761 | X-RAY DIFFRACTION | 100 | 3.5205-3.7921 | 0.2231 | 142 | 0.1587 | 1762 | X-RAY DIFFRACTION | 100 | 3.7921-4.1733 | 0.1632 | 145 | 0.1477 | 1782 | X-RAY DIFFRACTION | 100 | 4.1733-4.7763 | 0.1743 | 146 | 0.1243 | 1800 | X-RAY DIFFRACTION | 100 | 4.7763-6.0143 | 0.177 | 147 | 0.1497 | 1823 | X-RAY DIFFRACTION | 100 | 6.0143-39.4446 | 0.2411 | 155 | 0.2127 | 1922 | X-RAY DIFFRACTION | 99 |
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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 | 6.622 | -1.2731 | 0.9792 | 2.7639 | 0.216 | 3.0414 | 0.1368 | 0.4531 | -0.4268 | -0.1337 | -0.0227 | -0.1012 | 0.5428 | 0.2248 | -0.0894 | 0.3542 | -0.0233 | -0.0211 | 0.1938 | -0.0316 | 0.2003 | 96.5288 | 41.1114 | 34.1999 | 2 | 8.5334 | 0.6276 | 1.3016 | 2.4255 | -0.0099 | 2.448 | 0.0376 | 0.3695 | -0.633 | -0.3187 | -0.0345 | -0.0634 | 0.4262 | 0.0783 | 0.0206 | 0.3458 | -0.0139 | -0.0019 | 0.2142 | -0.0326 | 0.2102 | 96.2014 | 42.9157 | 33.8584 | 3 | 1.9367 | 0.007 | -0.6311 | 0.5762 | 0.1536 | 0.6385 | -0.0143 | 0.1378 | -0.1412 | -0.1052 | -0.0422 | 0.0331 | -0.0204 | -0.1105 | 0.065 | 0.2059 | 0.016 | -0.0369 | 0.2003 | 0.0093 | 0.1617 | 86.1028 | 66.7276 | 36.6127 | 4 | 9.1357 | 2.6376 | 0.4651 | 2.5029 | 0.177 | 1.9157 | 0.207 | -0.6411 | 0.1503 | 0.3443 | -0.1501 | -0.2449 | 0.0778 | 0.3668 | -0.0779 | 0.2594 | 0.0606 | -0.0483 | 0.3463 | -0.0036 | 0.1687 | 89.798 | 69.1713 | 62.5159 | 5 | 3.7295 | 0.3363 | -0.1651 | 1.4584 | 0.1089 | 2.2079 | -0.0604 | -0.2528 | 0.0811 | 0.0396 | 0.0626 | -0.0431 | -0.1379 | 0.0881 | -0.0026 | 0.1804 | 0.0291 | -0.023 | 0.1479 | -0.0047 | 0.1413 | 89.4464 | 68.6717 | 54.1784 | 6 | 2.2545 | -0.2966 | 0.5666 | 0.6081 | -0.0814 | 1.4601 | -0.0434 | -0.1816 | -0.1351 | -0.0264 | 0.0262 | 0.1837 | 0.1736 | -0.2063 | 0.0226 | 0.2176 | -0.0165 | -0.016 | 0.1691 | 0.0361 | 0.2427 | 90.4247 | 41.8907 | 53.3931 |
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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 39:99)2 | X-RAY DIFFRACTION | 2 | (CHAIN A AND RESID 100:155)3 | X-RAY DIFFRACTION | 3 | (CHAIN A AND RESID 156:271)4 | X-RAY DIFFRACTION | 4 | (CHAIN B AND RESID 38:70)5 | X-RAY DIFFRACTION | 5 | (CHAIN B AND RESID 71:155)6 | X-RAY DIFFRACTION | 6 | (CHAIN B AND RESID 156:271) | | | | | |
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