ソフトウェア | 名称 | バージョン | 分類 |
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CNS | 0.5 | 精密化 | DENZO | | データ削減 | SCALEPACK | | 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: 2.7→99 Å / Rfactor Rfree error: 0.007 / Data cutoff high absF: 9801121.83 / 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 | 0.226 | 922 | 4.9 % | RANDOM |
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Rwork | 0.201 | - | - | - |
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obs | 0.201 | 18929 | 99.7 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 35.1 Å2 / ksol: 0.344 e/Å3 |
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原子変位パラメータ | Biso mean: 32.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0 Å2 | 0 Å2 |
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3- | - | - | 0 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.32 Å | 0.28 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.28 Å | 0.26 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.7→99 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1320 | 0 | 5 | 172 | 1497 |
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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_deg1.1 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d22.5 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.69 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it4.01 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it6.22 | 2 | X-RAY DIFFRACTION | c_scbond_it8.97 | 2 | X-RAY DIFFRACTION | c_scangle_it12.69 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.7→2.87 Å / Rfactor Rfree error: 0.022 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.262 | 145 | 4.7 % |
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Rwork | 0.24 | 2916 | - |
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obs | - | - | 98.6 % |
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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-TOPOLOGY | X-RAY DIFFRACTION | 3 | ION.PARAMION.TOP | | | | |
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ソフトウェア | *PLUS 名称: CNS / バージョン: 0.5 / 分類: refinement |
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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_deg22.5 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.69 | | | | |
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