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 | | データ収集 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | PHENIX | | 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 1UAE 解像度: 1.81→43.64 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 91872.23 / 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: MAXIMUM LIKELIHOOD
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.22 | 2516 | 5 % | RANDOM |
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Rwork | 0.195 | - | - | - |
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obs | 0.195 | 50273 | 95 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 46.8358 Å2 / ksol: 0.366653 e/Å3 |
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原子変位パラメータ | Biso mean: 23.6 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -9.42 Å2 | -3.03 Å2 | 0 Å2 |
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2- | - | -9.42 Å2 | 0 Å2 |
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3- | - | - | 18.84 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.22 Å | 0.19 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.17 Å | 0.18 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.81→43.64 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3252 | 0 | 49 | 284 | 3585 |
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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_d0.005 | | 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_d24.6 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.71 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.04 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.5 | 2 | X-RAY DIFFRACTION | c_scbond_it2.11 | 2 | X-RAY DIFFRACTION | c_scangle_it3.17 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.81→1.92 Å / Rfactor Rfree error: 0.013 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.249 | 368 | 5 % |
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Rwork | 0.244 | 6927 | - |
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obs | - | - | 83.4 % |
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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 | water_rep.paramwater.topX-RAY DIFFRACTION | 3 | epu_po4.paramCNS_TOPPepu_po4.top | | | | | |
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