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 | SCALEPACK | | データスケーリング |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 3.15→15 Å / Rfactor Rfree error: 0.013 / Data cutoff high absF: 429092.29 / Data cutoff high rms absF: 429092.29 / Data cutoff low absF: 0 / Isotropic thermal model: GROUP / 交差検証法: THROUGHOUT / σ(F): 1.5
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.293 | 486 | 6.3 % | RANDOM |
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Rwork | 0.255 | - | - | - |
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all | 0.258 | - | - | - |
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obs | 0.258 | 7712 | 88.5 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 25.8705 Å2 / ksol: 0.297751 e/Å3 |
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原子変位パラメータ | Biso mean: 47.1 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 4.17 Å2 | 18.02 Å2 | 0 Å2 |
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2- | - | 4.17 Å2 | 0 Å2 |
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3- | - | - | -8.34 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.55 Å | 0.45 Å |
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Luzzati d res low | - | 6 Å |
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Luzzati sigma a | 0.56 Å | 0.53 Å |
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精密化ステップ | サイクル: LAST / 解像度: 3.15→15 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1036 | 0 | 0 | 0 | 1036 |
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拘束条件 | Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.012 | 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_deg2.7 | X-RAY DIFFRACTION | c_angle_deg_na | X-RAY DIFFRACTION | c_angle_deg_prot | X-RAY DIFFRACTION | c_dihedral_angle_d25.1 | X-RAY DIFFRACTION | c_dihedral_angle_d_na | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | X-RAY DIFFRACTION | c_improper_angle_d6.58 | X-RAY DIFFRACTION | c_improper_angle_d_na | X-RAY DIFFRACTION | c_improper_angle_d_prot | X-RAY DIFFRACTION | c_mcbond_it | X-RAY DIFFRACTION | c_mcangle_it | X-RAY DIFFRACTION | c_scbond_it | X-RAY DIFFRACTION | c_scangle_it | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | NCS model details: CONSTR / Rms dev position: 0.82 Å / Weight position: 200 |
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LS精密化 シェル | 解像度: 3.15→3.35 Å / Rfactor Rfree error: 0.046 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.376 | 67 | 6.3 % |
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Rwork | 0.334 | 1000 | - |
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obs | - | - | 76 % |
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Xplor file | Serial no: 1 / Param file: PROTEIN_REP.PARAM / Topol file: PROTEIN.TOP |
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ソフトウェア | *PLUS 分類: refinement |
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精密化 | *PLUS 最低解像度: 15 Å / % reflection Rfree: 7 % |
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溶媒の処理 | *PLUS |
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原子変位パラメータ | *PLUS |
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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg25.1 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg6.58 | | | | |
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