ソフトウェア | 名称 | バージョン | 分類 |
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CNS | 1.1 | 精密化 | SBC-Collect | | データ収集 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | HKL-3000 | | 位相決定 | MLPHARE | | 位相決定 | RESOLVE | | 位相決定 | SHELXE | | モデル構築 | SHELXD | | 位相決定 |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 1.57→34.32 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 1411320.03 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 / 立体化学のターゲット値: Engh & Huber 詳細: Crystal was twinned; fraction 0.442, direction -h,-k,l
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.229 | 3615 | 9.3 % | RANDOM |
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Rwork | 0.169 | - | - | - |
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all | 0.174 | 38693 | - | - |
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obs | 0.169 | 38693 | 98.6 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 45.0654 Å2 / ksol: 0.348908 e/Å3 |
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原子変位パラメータ | Biso mean: 25.4 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.29 Å2 | 0.6 Å2 | 0 Å2 |
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2- | - | 2.29 Å2 | 0 Å2 |
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3- | - | - | -4.58 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 | 0.27 Å | 0.27 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.57→34.32 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1844 | 0 | 0 | 257 | 2101 |
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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_deg1.5 | | 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_d0.73 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.45 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.33 | 2 | X-RAY DIFFRACTION | c_scbond_it2.63 | 2 | X-RAY DIFFRACTION | c_scangle_it3.91 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.57→1.64 Å / Rfactor Rfree error: 0.016 / Total num. of bins used: 8
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2979 | 403 | 8.78 % |
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Rwork | 0.2819 | 3540 | - |
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obs | - | 5217 | 85.86 % |
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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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