ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データ収集 | SOLVE | | 位相決定 | CNS | 1.2 | 精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 1.9→19.93 Å / Rfactor Rfree error: 0.008 / Data cutoff high absF: 164402.4 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 / 詳細: BULK SOLVENT MODEL USED
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2273 | 810 | 4.8 % | RANDOM |
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Rwork | 0.217 | - | - | - |
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obs | 0.217 | 16509 | 97 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 63.7389 Å2 / ksol: 0.45 e/Å3 |
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原子変位パラメータ | Biso mean: 26.1372 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.087 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -8.212 Å2 | 0 Å2 |
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3- | - | - | 7.125 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.24 Å | 0.22 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.16 Å | 0.12 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.9→19.93 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1265 | 0 | 0 | 119 | 1384 |
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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_d24.1 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.67 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.25 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.929 | 2 | X-RAY DIFFRACTION | c_scbond_it2.206 | 2 | X-RAY DIFFRACTION | c_scangle_it3.292 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.9→2.02 Å / Rfactor Rfree error: 0.024 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.262 | 115 | 4.5 % |
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Rwork | 0.237 | 2457 | - |
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obs | - | - | 92.8 % |
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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.paramwater.top | | | |
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