ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.20.1-4487_1692 | 精密化 | XDS | version 1.12 (25-MAR-2022) | データスケーリング | Coot | coot 0.8.9.2 EL (CCP4)モデル構築 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.55→42.86 Å / SU ML: 0.1402 / 交差検証法: FREE R-VALUE / σ(F): 1.37 / 位相誤差: 15.5661 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1674 | 4940 | 4.83 % |
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Rwork | 0.1439 | 97416 | - |
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obs | 0.1451 | 102356 | 99.28 % |
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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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原子変位パラメータ | Biso mean: 11.12 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.55→42.86 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5932 | 0 | 112 | 920 | 6964 |
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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_d0.0063 | 6205 | X-RAY DIFFRACTION | f_angle_d0.9236 | 8427 | X-RAY DIFFRACTION | f_chiral_restr0.0574 | 935 | X-RAY DIFFRACTION | f_plane_restr0.0085 | 1086 | X-RAY DIFFRACTION | f_dihedral_angle_d13.3676 | 896 | | | | | |
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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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1.55-1.57 | 0.2248 | 160 | 0.1679 | 2913 | X-RAY DIFFRACTION | 88.89 | 1.57-1.59 | 0.2102 | 164 | 0.1626 | 3172 | X-RAY DIFFRACTION | 96.5 | 1.59-1.61 | 0.1586 | 143 | 0.1559 | 3234 | X-RAY DIFFRACTION | 100 | 1.61-1.63 | 0.1755 | 170 | 0.156 | 3319 | X-RAY DIFFRACTION | 99.97 | 1.63-1.65 | 0.2128 | 154 | 0.1442 | 3243 | X-RAY DIFFRACTION | 99.97 | 1.65-1.67 | 0.1976 | 161 | 0.1434 | 3225 | X-RAY DIFFRACTION | 100 | 1.67-1.69 | 0.1733 | 134 | 0.1393 | 3374 | X-RAY DIFFRACTION | 100 | 1.69-1.72 | 0.1676 | 152 | 0.1472 | 3203 | X-RAY DIFFRACTION | 99.91 | 1.72-1.75 | 0.1749 | 213 | 0.1434 | 3279 | X-RAY DIFFRACTION | 99.97 | 1.75-1.77 | 0.1605 | 181 | 0.1433 | 3181 | X-RAY DIFFRACTION | 99.97 | 1.77-1.8 | 0.1664 | 152 | 0.1432 | 3320 | X-RAY DIFFRACTION | 99.97 | 1.8-1.84 | 0.1905 | 140 | 0.143 | 3271 | X-RAY DIFFRACTION | 99.82 | 1.84-1.87 | 0.181 | 156 | 0.1502 | 3302 | X-RAY DIFFRACTION | 99.88 | 1.87-1.91 | 0.1762 | 140 | 0.1598 | 3238 | X-RAY DIFFRACTION | 99.38 | 1.91-1.95 | 0.1958 | 179 | 0.1703 | 3251 | X-RAY DIFFRACTION | 98.88 | 1.95-2 | 0.1788 | 184 | 0.1497 | 3194 | X-RAY DIFFRACTION | 99.97 | 2-2.05 | 0.177 | 163 | 0.144 | 3294 | X-RAY DIFFRACTION | 100 | 2.05-2.1 | 0.1547 | 173 | 0.1498 | 3250 | X-RAY DIFFRACTION | 99.07 | 2.1-2.17 | 0.1641 | 147 | 0.137 | 3246 | X-RAY DIFFRACTION | 99.85 | 2.17-2.24 | 0.159 | 160 | 0.1423 | 3263 | X-RAY DIFFRACTION | 99.8 | 2.24-2.32 | 0.1668 | 146 | 0.1438 | 3265 | X-RAY DIFFRACTION | 99.1 | 2.32-2.41 | 0.1483 | 141 | 0.1463 | 3316 | X-RAY DIFFRACTION | 100 | 2.41-2.52 | 0.1726 | 151 | 0.1456 | 3272 | X-RAY DIFFRACTION | 99.97 | 2.52-2.65 | 0.1722 | 198 | 0.1502 | 3248 | X-RAY DIFFRACTION | 100 | 2.65-2.82 | 0.1764 | 205 | 0.1513 | 3214 | X-RAY DIFFRACTION | 99.42 | 2.82-3.03 | 0.1881 | 159 | 0.1503 | 3247 | X-RAY DIFFRACTION | 99.77 | 3.03-3.34 | 0.1852 | 168 | 0.147 | 3277 | X-RAY DIFFRACTION | 100 | 3.34-3.82 | 0.147 | 187 | 0.1304 | 3257 | X-RAY DIFFRACTION | 99.62 | 3.82-4.81 | 0.1288 | 168 | 0.1164 | 3251 | X-RAY DIFFRACTION | 99.42 | 4.81-42.86 | 0.1426 | 191 | 0.138 | 3297 | X-RAY DIFFRACTION | 99.66 |
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精密化 TLS | 手法: refined / Origin x: -4.13522411782 Å / Origin y: -1.48831351728 Å / Origin z: 12.1347809184 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0417697395222 Å2 | 0.0017631721455 Å2 | -0.00235635590059 Å2 | - | 0.0942827965242 Å2 | -0.00172378761517 Å2 | - | - | 0.0380194202267 Å2 |
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L | 0.0426424207542 °2 | -0.000479207779055 °2 | -0.0160836316728 °2 | - | 0.537196487682 °2 | -0.00120555658937 °2 | - | - | 0.0352079454706 °2 |
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S | -0.00331913527402 Å ° | 0.00754083633152 Å ° | 0.000499503734 Å ° | -0.0160432708551 Å ° | 0.00495985613556 Å ° | 0.0218888584105 Å ° | -0.000318712797173 Å ° | -0.00202576287036 Å ° | -0.00177125168585 Å ° |
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精密化 TLSグループ | Selection details: all |
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