ソフトウェア | 名称 | バージョン | 分類 |
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CBASS | | データ収集 | PHENIX | | モデル構築 | PHENIX | (phenix.refine: 1.8_1069)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: 2.7→19.98 Å / SU ML: 0.29 / σ(F): 0 / 位相誤差: 23.09 / 立体化学のターゲット値: MLHL
| Rfactor | 反射数 | %反射 |
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Rfree | 0.239 | 1968 | 8.86 % |
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Rwork | 0.188 | - | - |
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obs | 0.193 | 22209 | 98.2 % |
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all | - | 22209 | - |
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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: 2.7→19.98 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3309 | 0 | 241 | 47 | 3597 |
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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_d0.008 | 3639 | X-RAY DIFFRACTION | f_angle_d1.334 | 4902 | X-RAY DIFFRACTION | f_dihedral_angle_d20.672 | 1510 | X-RAY DIFFRACTION | f_chiral_restr0.09 | 467 | X-RAY DIFFRACTION | f_plane_restr0.007 | 614 | | | | | |
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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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2.7029-2.7703 | 0.2901 | 136 | 0.2154 | 1407 | X-RAY DIFFRACTION | 95 | 2.7703-2.845 | 0.2994 | 134 | 0.2258 | 1378 | X-RAY DIFFRACTION | 96 | 2.845-2.9285 | 0.2929 | 134 | 0.2099 | 1400 | X-RAY DIFFRACTION | 97 | 2.9285-3.0227 | 0.2801 | 135 | 0.2165 | 1382 | X-RAY DIFFRACTION | 96 | 3.0227-3.1303 | 0.2647 | 137 | 0.2006 | 1420 | X-RAY DIFFRACTION | 97 | 3.1303-3.2552 | 0.2832 | 139 | 0.2019 | 1436 | X-RAY DIFFRACTION | 98 | 3.2552-3.4026 | 0.2774 | 138 | 0.2002 | 1434 | X-RAY DIFFRACTION | 98 | 3.4026-3.581 | 0.2302 | 143 | 0.1892 | 1422 | X-RAY DIFFRACTION | 99 | 3.581-3.804 | 0.2264 | 141 | 0.1736 | 1452 | X-RAY DIFFRACTION | 99 | 3.804-4.0953 | 0.2238 | 142 | 0.1792 | 1452 | X-RAY DIFFRACTION | 99 | 4.0953-4.5032 | 0.1949 | 141 | 0.167 | 1500 | X-RAY DIFFRACTION | 100 | 4.5032-5.1451 | 0.2154 | 149 | 0.1513 | 1473 | X-RAY DIFFRACTION | 100 | 5.1451-6.4459 | 0.2294 | 146 | 0.191 | 1500 | X-RAY DIFFRACTION | 100 | 6.4459-19.9768 | 0.2402 | 153 | 0.2094 | 1585 | X-RAY DIFFRACTION | 100 |
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精密化 TLS | 手法: refined / Origin x: 25.3753 Å / Origin y: 40.1975 Å / Origin z: 66.262 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.1358 Å2 | 0.0213 Å2 | -0.0144 Å2 | - | 0.3714 Å2 | 0.0034 Å2 | - | - | 0.2412 Å2 |
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L | 1.0236 °2 | 0.2289 °2 | 0.292 °2 | - | 1.2216 °2 | 0.4445 °2 | - | - | 1.0723 °2 |
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S | 0.0469 Å ° | -0.0425 Å ° | -0.1072 Å ° | 0.0209 Å ° | -0.009 Å ° | 0.0342 Å ° | 0.0487 Å ° | -0.0782 Å ° | -0.0428 Å ° |
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精密化 TLSグループ | Selection details: all |
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