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 | SOLVE | | 位相決定 | SHARP | | 位相決定 | CNS | 1 | 精密化 |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2.2→24.74 Å / Rfactor Rfree error: 0.007 / Data cutoff high absF: 11930144.31 / 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 | 0.257 | 1370 | 5.1 % | RANDOM |
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Rwork | 0.193 | - | - | - |
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obs | 0.193 | 27080 | 99.1 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 87.3308 Å2 / ksol: 0.330463 e/Å3 |
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原子変位パラメータ | Biso mean: 44.6 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -6.42 Å2 | 0 Å2 | -1.23 Å2 |
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2- | - | 0.82 Å2 | 0 Å2 |
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3- | - | - | 5.6 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.32 Å | 0.23 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.22 Å | 0.17 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.2→24.74 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3792 | 0 | 11 | 393 | 4196 |
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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_d0.014 | | 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_deg1.5 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d18 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d1.12 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.59 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.53 | 2 | X-RAY DIFFRACTION | c_scbond_it2.68 | 2 | X-RAY DIFFRACTION | c_scangle_it3.92 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.2→2.34 Å / Rfactor Rfree error: 0.019 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.29 | 242 | 5.4 % |
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Rwork | 0.21 | 4244 | - |
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obs | - | - | 98.9 % |
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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.TOPX-RAY DIFFRACTION | 4 | MPD.PARAMMPD.TOPOLOGY | | | | | | | |
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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.0145 | X-RAY DIFFRACTION | c_angle_deg1.51 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg18 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg1.12 | | | | | | |
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LS精密化 シェル | *PLUS Rfactor Rfree: 0.29 / Rfactor Rwork: 0.21 |
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