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 | HKL-2000 | | データ削減 | SCALEPACK | | データスケーリング | MOLREP | | 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 1NSW(chain:D) 解像度: 2→18.83 Å / Rfactor Rfree error: 0.009 / Data cutoff high absF: 1065761.32 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.263 | 803 | 10.8 % | RANDOM |
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Rwork | 0.232 | - | - | - |
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all | 0.236 | - | - | - |
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obs | 0.232 | 7458 | 99.6 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 54.6511 Å2 / ksol: 0.399774 e/Å3 |
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原子変位パラメータ | Biso mean: 31.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -2.43 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -2.43 Å2 | 0 Å2 |
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3- | - | - | 4.86 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.3 Å | 0.25 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.17 Å | 0.1 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2→18.83 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 844 | 0 | 0 | 43 | 887 |
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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_d0.006 | | 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_d23.8 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.81 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.7 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.65 | 2 | X-RAY DIFFRACTION | c_scbond_it2.57 | 2 | X-RAY DIFFRACTION | c_scangle_it3.91 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2→2.13 Å / Rfactor Rfree error: 0.025 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.291 | 133 | 11 % |
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Rwork | 0.228 | 1080 | - |
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obs | - | - | 100 % |
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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.top | | | |
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