ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | COMO | 1.2 | 位相決定 | | CNS | 1.2 | 精密化 | | PDB_EXTRACT | 3.005 | データ抽出 | | ADSC | Quantumデータ収集 | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.4→32.97 Å / Rfactor Rfree error: 0.003 / Occupancy max: 1 / Occupancy min: 0.2 / Data cutoff high absF: 792490.79 / 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 | 0.207 | 6847 | 9.9 % | RANDOM |
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Rwork | 0.182 | - | - | - |
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obs | 0.182 | 69181 | 93.5 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 50.8179 Å2 / ksol: 0.4 e/Å3 |
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原子変位パラメータ | Biso mean: 17.5 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.95 Å2 | 3.03 Å2 | -0.17 Å2 |
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2- | - | -0.86 Å2 | 2.26 Å2 |
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3- | - | - | -2.09 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.17 Å | 0.15 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.12 Å | 0.1 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.4→32.97 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3178 | 0 | 22 | 336 | 3536 |
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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_d0.015 | | 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_deg1.8 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d25.8 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d1.28 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.19 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.75 | 2 | X-RAY DIFFRACTION | c_scbond_it1.95 | 2 | X-RAY DIFFRACTION | c_scangle_it2.74 | 2.5 | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | NCS model details: NONE |
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LS精密化 シェル | 解像度: 1.4→1.49 Å / Rfactor Rfree error: 0.008 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.275 | 1083 | 10.1 % |
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Rwork | 0.246 | 9653 | - |
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obs | - | - | 87 % |
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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 | akg.parakg.top | | | | | | | |
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