ソフトウェア | 名称 | バージョン | 分類 |
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BSS | | データ収集 | CNS | 1.2 | 精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | CNS | 1.2 | 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: A chain of 1IWM 解像度: 2.5→25.22 Å / Rfactor Rfree error: 0.012 / Data cutoff high absF: 95345.75 / 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: BULK SOLVENT MODEL USED
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.291 | 547 | 5.3 % | RANDOM |
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Rwork | 0.249 | - | - | - |
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obs | 0.249 | 10403 | 98.4 % | - |
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all | - | 10403 | - | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 41.1672 Å2 / ksol: 0.3 e/Å3 |
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原子変位パラメータ | Biso mean: 65.3 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -12.82 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -12.82 Å2 | 0 Å2 |
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3- | - | - | 25.64 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.46 Å | 0.39 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.53 Å | 0.53 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.5→25.22 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1418 | 0 | 10 | 29 | 1457 |
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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_d0.01 | | 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_deg1.3 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d24.9 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.87 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it7.2 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it9.72 | 2 | X-RAY DIFFRACTION | c_scbond_it10.85 | 2 | X-RAY DIFFRACTION | c_scangle_it13.88 | 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: 2.4→2.55 Å / Rfactor Rfree error: 0.074 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.376 | 26 | 4.8 % |
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Rwork | 0.38 | 511 | - |
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obs | - | - | 27.9 % |
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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 | so4.paramso4.topX-RAY DIFFRACTION | 5 | &_1_PARAMETER_INFILE_5&_1_TOPOLOGY_INFILE_5 | | | | | | | | | |
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