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: 3.1→19.77 Å / SU ML: 0.45 / σ(F): 1.34 / 位相誤差: 29.33 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.271 | 1157 | 10.06 % |
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Rwork | 0.214 | - | - |
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obs | 0.22 | 22812 | 99.2 % |
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all | - | 22812 | - |
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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: 3.1→19.77 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2330 | 0 | 68 | 0 | 2398 |
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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_d0.01 | 2447 | X-RAY DIFFRACTION | f_angle_d1.466 | 3287 | X-RAY DIFFRACTION | f_dihedral_angle_d21.074 | 853 | X-RAY DIFFRACTION | f_chiral_restr0.105 | 335 | X-RAY DIFFRACTION | f_plane_restr0.006 | 414 | | | | | |
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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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3.1008-3.168 | 0.4254 | 132 | 0.3483 | 1160 | X-RAY DIFFRACTION | 91 | 3.168-3.2414 | 0.3193 | 137 | 0.2888 | 1297 | X-RAY DIFFRACTION | 100 | 3.2414-3.3221 | 0.3513 | 146 | 0.2528 | 1322 | X-RAY DIFFRACTION | 100 | 3.3221-3.4115 | 0.3035 | 142 | 0.2411 | 1269 | X-RAY DIFFRACTION | 100 | 3.4115-3.5113 | 0.2954 | 141 | 0.2516 | 1274 | X-RAY DIFFRACTION | 99 | 3.5113-3.624 | 0.3094 | 141 | 0.2041 | 1282 | X-RAY DIFFRACTION | 100 | 3.624-3.7527 | 0.3152 | 143 | 0.2231 | 1302 | X-RAY DIFFRACTION | 100 | 3.7527-3.9018 | 0.2554 | 147 | 0.21 | 1287 | X-RAY DIFFRACTION | 100 | 3.9018-4.0779 | 0.3061 | 146 | 0.2213 | 1285 | X-RAY DIFFRACTION | 100 | 4.0779-4.2908 | 0.2643 | 142 | 0.1886 | 1292 | X-RAY DIFFRACTION | 100 | 4.2908-4.5566 | 0.2251 | 144 | 0.167 | 1311 | X-RAY DIFFRACTION | 100 | 4.5566-4.9034 | 0.2037 | 148 | 0.1589 | 1270 | X-RAY DIFFRACTION | 100 | 4.9034-5.3878 | 0.2215 | 147 | 0.1911 | 1296 | X-RAY DIFFRACTION | 100 | 5.3878-6.1468 | 0.2704 | 145 | 0.21 | 1290 | X-RAY DIFFRACTION | 100 | 6.1468-7.6684 | 0.2959 | 148 | 0.2377 | 1305 | X-RAY DIFFRACTION | 100 | 7.6684-19.7656 | 0.2601 | 146 | 0.2347 | 1275 | X-RAY DIFFRACTION | 99 |
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精密化 TLS | 手法: refined / Origin x: -3.5832 Å / Origin y: 27.6539 Å / Origin z: 91.5865 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.1166 Å2 | 0.0267 Å2 | -0.0068 Å2 | - | 0.1184 Å2 | 0.0058 Å2 | - | - | 0.1262 Å2 |
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L | 1.8909 °2 | 0.0169 °2 | 0.1314 °2 | - | 1.1927 °2 | 0.459 °2 | - | - | 0.9245 °2 |
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S | 0.0205 Å ° | 0.1505 Å ° | -0.2281 Å ° | -0.0733 Å ° | -0.0167 Å ° | -0.0806 Å ° | -0.0351 Å ° | 0.0491 Å ° | 0.0023 Å ° |
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精密化 TLSグループ | Selection details: all |
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