ソフトウェア | 名称 | バージョン | 分類 |
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CNS | 1.1 | 精密化 | MOSFLM | | データ削減 | SCALA | | データスケーリング | CNS | | 位相決定 |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 1E7G 解像度: 2.4→22.09 Å / Rfactor Rfree error: 0.007 / Data cutoff high absF: 1792826.31 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 / 立体化学のターゲット値: MLF / 詳細: BULK SOLVENT MODEL USED
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.25 | 1224 | 4.8 % | RANDOM |
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Rwork | 0.206 | - | - | - |
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obs | 0.206 | 25300 | 95.4 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 59.6896 Å2 / ksol: 0.35 e/Å3 |
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原子変位パラメータ | Biso mean: 54.4 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 11.66 Å2 | 0 Å2 | 11.38 Å2 |
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2- | - | -7.99 Å2 | 0 Å2 |
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3- | - | - | -3.67 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.38 Å | 0.32 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.47 Å | 0.41 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.4→22.09 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4477 | 0 | 140 | 29 | 4646 |
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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_bond_d_na | | X-RAY DIFFRACTION | c_bond_d_prot | | X-RAY DIFFRACTION | c_angle_d | | X-RAY DIFFRACTION | c_angle_d_na | | X-RAY DIFFRACTION | c_angle_d_prot | | X-RAY DIFFRACTION | c_angle_deg1.2 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d19.7 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.79 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.26 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.12 | 2 | X-RAY DIFFRACTION | c_scbond_it9.21 | 2 | X-RAY DIFFRACTION | c_scangle_it11.69 | 2.5 | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | NCS model details: NONE |
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LS精密化 シェル | 解像度: 2.4→2.55 Å / Rfactor Rfree error: 0.026 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.376 | 206 | 4.9 % |
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Rwork | 0.316 | 3974 | - |
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obs | - | - | 96.4 % |
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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 | DNN.PARDNN.TOPX-RAY DIFFRACTION | 3 | MYR.PARWATER.TOPX-RAY DIFFRACTION | 4 | WATER_REP.PARAMION.TOPX-RAY DIFFRACTION | 5 | ION.PARAMMYR.TOP | | | | | | | | | |
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