ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.20-1-4487 | 精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | PDB_EXTRACT | 3.25 | データ抽出 | SHELXDE | | 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: 0.93→21.1 Å / SU ML: 0.11 / 交差検証法: THROUGHOUT / σ(F): 1.41 / 位相誤差: 22.27 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2134 | 2778 | 9.99 % |
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Rwork | 0.1923 | - | - |
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obs | 0.1944 | 27813 | 97.73 % |
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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: 0.93→21.1 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 171 | 0 | 51 | 222 |
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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 | 191 | X-RAY DIFFRACTION | f_angle_d2.399 | 296 | X-RAY DIFFRACTION | f_dihedral_angle_d23.321 | 85 | X-RAY DIFFRACTION | f_chiral_restr0.088 | 31 | X-RAY DIFFRACTION | f_plane_restr0.017 | 10 | | | | | |
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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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0.93-0.95 | 0.2761 | 87 | 0.3031 | 794 | X-RAY DIFFRACTION | 62 | 0.95-0.96 | 0.3228 | 138 | 0.2928 | 1241 | X-RAY DIFFRACTION | 95 | 0.96-0.98 | 0.2963 | 135 | 0.2793 | 1272 | X-RAY DIFFRACTION | 99 | 0.98-1 | 0.2956 | 144 | 0.2508 | 1263 | X-RAY DIFFRACTION | 100 | 1-1.03 | 0.246 | 144 | 0.2422 | 1272 | X-RAY DIFFRACTION | 100 | 1.03-1.05 | 0.3015 | 138 | 0.2468 | 1293 | X-RAY DIFFRACTION | 100 | 1.05-1.08 | 0.2676 | 142 | 0.2342 | 1278 | X-RAY DIFFRACTION | 100 | 1.08-1.1 | 0.2418 | 143 | 0.2303 | 1275 | X-RAY DIFFRACTION | 100 | 1.1-1.14 | 0.2669 | 141 | 0.2141 | 1299 | X-RAY DIFFRACTION | 100 | 1.14-1.17 | 0.2211 | 145 | 0.2084 | 1265 | X-RAY DIFFRACTION | 100 | 1.17-1.22 | 0.2337 | 140 | 0.2044 | 1290 | X-RAY DIFFRACTION | 100 | 1.22-1.26 | 0.197 | 137 | 0.1945 | 1274 | X-RAY DIFFRACTION | 100 | 1.26-1.32 | 0.1972 | 148 | 0.1988 | 1287 | X-RAY DIFFRACTION | 100 | 1.32-1.39 | 0.2211 | 142 | 0.2036 | 1262 | X-RAY DIFFRACTION | 100 | 1.39-1.48 | 0.2298 | 143 | 0.1981 | 1285 | X-RAY DIFFRACTION | 100 | 1.48-1.59 | 0.2032 | 140 | 0.1851 | 1283 | X-RAY DIFFRACTION | 100 | 1.59-1.75 | 0.18 | 146 | 0.1556 | 1291 | X-RAY DIFFRACTION | 100 | 1.75-2.01 | 0.1896 | 144 | 0.1712 | 1275 | X-RAY DIFFRACTION | 100 | 2.01-2.53 | 0.2162 | 136 | 0.1814 | 1276 | X-RAY DIFFRACTION | 100 | 2.53-10 | 0.1995 | 145 | 0.1846 | 1260 | X-RAY DIFFRACTION | 98 |
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精密化 TLS | 手法: refined / Origin x: 32.3033 Å / Origin y: 8.7428 Å / Origin z: 3.6578 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0966 Å2 | 0.0064 Å2 | 0.001 Å2 | - | 0.0867 Å2 | -0.0018 Å2 | - | - | 0.076 Å2 |
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L | 1.3772 °2 | 0.8143 °2 | 0.2878 °2 | - | 2.3202 °2 | -0.0906 °2 | - | - | 0.6077 °2 |
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S | -0.0083 Å ° | 0.1349 Å ° | 0.031 Å ° | -0.1852 Å ° | 0.0768 Å ° | 0.0455 Å ° | 0.0354 Å ° | 0.0713 Å ° | -0.056 Å ° |
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精密化 TLSグループ | Selection details: chain 'A' and (resid 1 through 8 ) |
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