ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (phenix.refine: dev_1839)精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 解像度: 1.45→35.76 Å / SU ML: 0.14 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 16.56 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.173 | 1997 | 4.13 % |
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Rwork | 0.1551 | - | - |
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obs | 0.1558 | 48378 | 99.33 % |
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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: 1.45→35.76 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1559 | 0 | 16 | 180 | 1755 |
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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_d0.016 | 1682 | X-RAY DIFFRACTION | f_angle_d1.629 | 2298 | X-RAY DIFFRACTION | f_dihedral_angle_d10.715 | 595 | X-RAY DIFFRACTION | f_chiral_restr0.091 | 270 | X-RAY DIFFRACTION | f_plane_restr0.009 | 298 | | | | | |
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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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1.45-1.4863 | 0.3156 | 147 | 0.2443 | 3289 | X-RAY DIFFRACTION | 100 | 1.4863-1.5265 | 0.2256 | 138 | 0.2081 | 3291 | X-RAY DIFFRACTION | 100 | 1.5265-1.5714 | 0.1962 | 141 | 0.1896 | 3259 | X-RAY DIFFRACTION | 100 | 1.5714-1.6221 | 0.1824 | 144 | 0.1775 | 3306 | X-RAY DIFFRACTION | 100 | 1.6221-1.6801 | 0.1785 | 135 | 0.1692 | 3274 | X-RAY DIFFRACTION | 100 | 1.6801-1.7474 | 0.1806 | 142 | 0.1636 | 3304 | X-RAY DIFFRACTION | 100 | 1.7474-1.8269 | 0.1721 | 140 | 0.1567 | 3302 | X-RAY DIFFRACTION | 100 | 1.8269-1.9232 | 0.1854 | 141 | 0.1515 | 3302 | X-RAY DIFFRACTION | 100 | 1.9232-2.0437 | 0.1579 | 144 | 0.1484 | 3322 | X-RAY DIFFRACTION | 100 | 2.0437-2.2015 | 0.1868 | 142 | 0.1436 | 3322 | X-RAY DIFFRACTION | 100 | 2.2015-2.423 | 0.1736 | 143 | 0.1409 | 3333 | X-RAY DIFFRACTION | 100 | 2.423-2.7734 | 0.1837 | 146 | 0.1466 | 3329 | X-RAY DIFFRACTION | 99 | 2.7734-3.4938 | 0.1512 | 143 | 0.1477 | 3353 | X-RAY DIFFRACTION | 99 | 3.4938-35.7707 | 0.1584 | 151 | 0.1533 | 3395 | X-RAY DIFFRACTION | 96 |
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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 | 2.0656 | 1.6986 | 1.0168 | 3.8448 | 1.9379 | 2.6348 | -0.0058 | -0.1309 | -0.1165 | 0.3475 | 0.0881 | -0.1902 | 0.2137 | 0.2869 | -0.0788 | 0.1456 | 0.0295 | -0.0163 | 0.145 | -0.0033 | 0.1237 | 10.8677 | 111.9392 | 123.5679 | 2 | 0.6957 | -0.1996 | -0.1916 | 1.0465 | 0.4313 | 2.9054 | -0.0188 | -0.0327 | 0.1181 | 0.004 | -0.0081 | -0.0573 | -0.1385 | 0.1636 | 0.025 | 0.0777 | -0.0135 | -0.0142 | 0.0935 | -0.0098 | 0.1235 | 5.2514 | 117.9297 | 109.4218 | 3 | 3.6509 | -1.079 | 1.4972 | 2.4215 | -0.0178 | 3.475 | -0.0449 | -0.1028 | 0.45 | 0.0258 | -0.0339 | -0.1307 | -0.4747 | 0.2683 | 0.0667 | 0.234 | -0.0484 | -0.0271 | 0.1378 | -0.0401 | 0.2319 | 7.034 | 130.0258 | 119.1243 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | ( CHAIN A AND RESID 26:99 )A26 - 99 | 2 | X-RAY DIFFRACTION | 2 | ( CHAIN A AND RESID 100:235 )A100 - 235 | 3 | X-RAY DIFFRACTION | 3 | ( CHAIN A AND RESID 236:263 )A236 - 263 | | | | | | |
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