ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.12_2829)精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.979→28.193 Å / SU ML: 0.21 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 23.3 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2315 | 3743 | 9.1 % |
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Rwork | 0.1886 | - | - |
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obs | 0.1924 | 41146 | 99.09 % |
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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: 1.979→28.193 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2180 | 0 | 0 | 134 | 2314 |
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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_d0.006 | 2231 | X-RAY DIFFRACTION | f_angle_d0.775 | 3029 | X-RAY DIFFRACTION | f_dihedral_angle_d10.352 | 1310 | X-RAY DIFFRACTION | f_chiral_restr0.051 | 321 | X-RAY DIFFRACTION | f_plane_restr0.004 | 399 | | | | | |
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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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1.979-2.0041 | 0.3395 | 122 | 0.2484 | 1212 | X-RAY DIFFRACTION | 88 | 2.0041-2.0304 | 0.2821 | 134 | 0.2294 | 1302 | X-RAY DIFFRACTION | 95 | 2.0304-2.0582 | 0.2592 | 142 | 0.2202 | 1421 | X-RAY DIFFRACTION | 100 | 2.0582-2.0876 | 0.2614 | 134 | 0.2176 | 1391 | X-RAY DIFFRACTION | 100 | 2.0876-2.1188 | 0.2109 | 148 | 0.2073 | 1414 | X-RAY DIFFRACTION | 100 | 2.1188-2.1519 | 0.2469 | 142 | 0.2064 | 1356 | X-RAY DIFFRACTION | 100 | 2.1519-2.1872 | 0.2318 | 136 | 0.206 | 1403 | X-RAY DIFFRACTION | 100 | 2.1872-2.2249 | 0.3153 | 146 | 0.2071 | 1397 | X-RAY DIFFRACTION | 100 | 2.2249-2.2653 | 0.2426 | 140 | 0.204 | 1404 | X-RAY DIFFRACTION | 100 | 2.2653-2.3088 | 0.2487 | 138 | 0.2029 | 1343 | X-RAY DIFFRACTION | 100 | 2.3088-2.356 | 0.2395 | 144 | 0.1935 | 1441 | X-RAY DIFFRACTION | 100 | 2.356-2.4072 | 0.2487 | 127 | 0.2008 | 1360 | X-RAY DIFFRACTION | 100 | 2.4072-2.4631 | 0.251 | 140 | 0.2144 | 1472 | X-RAY DIFFRACTION | 100 | 2.4631-2.5247 | 0.284 | 138 | 0.206 | 1353 | X-RAY DIFFRACTION | 100 | 2.5247-2.5929 | 0.3031 | 148 | 0.2089 | 1405 | X-RAY DIFFRACTION | 100 | 2.5929-2.6691 | 0.2525 | 140 | 0.2032 | 1425 | X-RAY DIFFRACTION | 100 | 2.6691-2.7552 | 0.2935 | 142 | 0.2046 | 1356 | X-RAY DIFFRACTION | 100 | 2.7552-2.8536 | 0.2404 | 136 | 0.1907 | 1393 | X-RAY DIFFRACTION | 100 | 2.8536-2.9677 | 0.24 | 148 | 0.1969 | 1403 | X-RAY DIFFRACTION | 100 | 2.9677-3.1026 | 0.2333 | 140 | 0.1976 | 1391 | X-RAY DIFFRACTION | 100 | 3.1026-3.266 | 0.2581 | 142 | 0.1981 | 1412 | X-RAY DIFFRACTION | 100 | 3.266-3.4703 | 0.2334 | 120 | 0.1932 | 1411 | X-RAY DIFFRACTION | 100 | 3.4703-3.7377 | 0.2193 | 148 | 0.1828 | 1372 | X-RAY DIFFRACTION | 100 | 3.7377-4.1128 | 0.226 | 137 | 0.1671 | 1436 | X-RAY DIFFRACTION | 100 | 4.1128-4.7055 | 0.1461 | 130 | 0.1399 | 1366 | X-RAY DIFFRACTION | 99 | 4.7055-5.9194 | 0.206 | 144 | 0.1638 | 1397 | X-RAY DIFFRACTION | 100 | 5.9194-28.1962 | 0.224 | 137 | 0.21 | 1367 | X-RAY DIFFRACTION | 98 |
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精密化 TLS | 手法: refined / Origin x: 24.7083 Å / Origin y: -17.3827 Å / Origin z: -14.4538 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.1895 Å2 | -0.0536 Å2 | 0.0356 Å2 | - | 0.1477 Å2 | -0.0352 Å2 | - | - | 0.1688 Å2 |
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L | 0.5374 °2 | -0.0626 °2 | -0.0148 °2 | - | 0.4748 °2 | -0.0822 °2 | - | - | 0.5967 °2 |
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S | 0.0332 Å ° | 0.0448 Å ° | -0.0382 Å ° | 0.0165 Å ° | 0.0115 Å ° | 0.0179 Å ° | -0.0014 Å ° | 0.0707 Å ° | 0 Å ° |
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精密化 TLSグループ | Selection details: all |
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