ソフトウェア | 名称 | バージョン | 分類 |
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DENZO | | データ削減 | SCALEPACK | | データスケーリング | SnB | THEN SOLVE/RESOLVE位相決定 | CNS | 1.1 | 精密化 | SOLVE | | 位相決定 | RESOLVE | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.6→29.59 Å / Rfactor Rfree error: 0.007 / Data cutoff high absF: 245503.56 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.29 | 1596 | 10 % | RANDOM |
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Rwork | 0.207 | - | - | - |
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obs | 0.207 | 15899 | 88.4 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 41.0479 Å2 / ksol: 0.349278 e/Å3 |
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原子変位パラメータ | Biso mean: 45.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -15.07 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 23.12 Å2 | 0 Å2 |
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3- | - | - | -8.05 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.45 Å | 0.3 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.42 Å | 0.34 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.6→29.59 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4512 | 0 | 2 | 109 | 4623 |
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拘束条件 | Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.007 | 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_deg1.2 | 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_d0.74 | 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 |
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LS精密化 シェル | 解像度: 2.6→2.69 Å / Rfactor Rfree error: 0.034 / Total num. of bins used: 10
| Rfactor | 反射数 | %反射 |
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Rfree | 0.375 | 125 | 11 % |
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Rwork | 0.259 | 1008 | - |
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obs | - | - | 63.8 % |
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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_rep.paramwater.topX-RAY DIFFRACTION | 3 | ion.paramion.top | | | | | |
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