ソフトウェア | 名称 | バージョン | 分類 | NB |
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CNS | 1 | 精密化 | | ADSC | (QUANTUM)データ収集 | | SCALEPACK | | データスケーリング | | SOLVE | | 位相決定 | | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2.6→28.54 Å / Rfactor Rfree error: 0.007 / Occupancy max: 1 / Occupancy min: 1 / Isotropic thermal model: anisotropic / 交差検証法: THROUGHOUT / σ(F): 0 / 立体化学のターゲット値: Engh & Huber
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.268 | 1371 | 9.8 % | random |
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Rwork | 0.214 | - | - | - |
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all | - | 14057 | - | - |
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obs | - | 13948 | 99.2 % | - |
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溶媒の処理 | 溶媒モデル: CNS bulk solvent model used / Bsol: 42.5819 Å2 / ksol: 0.359656 e/Å3 |
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原子変位パラメータ | Biso max: 92.99 Å2 / Biso mean: 50.48 Å2 / Biso min: 19.44 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.77 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.77 Å2 | 0 Å2 |
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3- | - | - | 3.55 Å2 |
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Refine Biso | クラス | Refine-ID | Treatment |
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polymerX-RAY DIFFRACTION | isotropicwaterX-RAY DIFFRACTION | isotropicnonpolymerX-RAY DIFFRACTION | isotropic | | | | | |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.41 Å | 0.31 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.43 Å | 0.33 Å |
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Luzzati d res high | - | 2.6 |
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精密化ステップ | サイクル: LAST / 解像度: 2.6→28.54 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3094 | 0 | 0 | 62 | 3156 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.007 | | X-RAY DIFFRACTION | c_angle_deg1.3 | | X-RAY DIFFRACTION | c_dihedral_angle_d24.1 | | X-RAY DIFFRACTION | c_improper_angle_d0.77 | | X-RAY DIFFRACTION | c_mcbond_it1.58 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.73 | 2 | X-RAY DIFFRACTION | c_scbond_it2.08 | 2 | X-RAY DIFFRACTION | c_scangle_it3.22 | 2.5 | | | | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 8 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | % reflection Rfree (%) | Rfactor Rwork | Num. reflection Rwork | Rfactor Rfree error | Num. reflection all | Num. reflection obs | % reflection obs (%) |
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2.6-2.72 | 0.358 | 152 | 8.9 | 0.291 | 1534 | 0.023 | 1710 | 1686 | 98.6 | 2.72-2.86 | 0.353 | 165 | 9.7 | 0.261 | 1528 | 0.02 | 1708 | 1693 | 99.1 | 2.86-3.04 | 0.281 | 150 | 8.8 | 0.253 | 1547 | 0.021 | 1709 | 1697 | 99.3 | 3.04-3.28 | 0.335 | 170 | 9.8 | 0.244 | 1548 | 0.019 | 1726 | 1718 | 99.5 | 3.28-3.6 | 0.306 | 163 | 9.4 | 0.229 | 1571 | 0.018 | 1737 | 1734 | 99.8 | 3.6-4.12 | 0.239 | 164 | 9.4 | 0.18 | 1581 | 0.014 | 1746 | 1745 | 99.9 | 4.12-5.19 | 0.216 | 230 | 12.8 | 0.17 | 1547 | 0.011 | 1796 | 1777 | 98.9 | 5.19-28.54 | 0.273 | 177 | 9.1 | 0.224 | 1721 | 0.017 | 1936 | 1898 | 98 |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | protein_rep.paramprotein.topX-RAY DIFFRACTION | 2 | water_rep.paramwater.topX-RAY DIFFRACTION | 3 | ion.paramion.topX-RAY DIFFRACTION | 4 | acy.paramacy.top | | | | | | | |
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