ソフトウェア | 名称 | バージョン | 分類 |
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CNS | 1.2 | 精密化 | CrystalClear | | データ収集 | MOSFLM | | データ削減 | SCALA | | データスケーリング | PHASER | | 位相決定 |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 2ZGL 解像度: 2.7→31.98 Å / Rfactor Rfree error: 0.008 / Data cutoff high absF: 780838.11 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 2 / σ(I): 2 / 立体化学のターゲット値: Engh & Huber / 詳細: BULK SOLVENT MODEL USED
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.276 | 1078 | 10.2 % | RANDOM |
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Rwork | 0.214 | - | - | - |
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obs | 0.214 | 10520 | 99.7 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 20.3066 Å2 / ksol: 0.35 e/Å3 |
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原子変位パラメータ | Biso mean: 16.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.11 Å2 | 0 Å2 | 8.45 Å2 |
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2- | - | 1.99 Å2 | 0 Å2 |
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3- | - | - | -5.1 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.42 Å | 0.32 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.5 Å | 0.38 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.7→31.98 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2388 | 0 | 0 | 78 | 2466 |
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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_deg1.4 | X-RAY DIFFRACTION | c_angle_deg_na | X-RAY DIFFRACTION | c_angle_deg_prot | X-RAY DIFFRACTION | c_dihedral_angle_d27.4 | 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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LS精密化 シェル | 解像度: 2.7→2.87 Å / Rfactor Rfree error: 0.03 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.39 | 174 | 10 % |
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Rwork | 0.328 | 1564 | - |
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obs | - | - | 99.7 % |
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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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