ソフトウェア | 名称 | 分類 |
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BSS | データ収集 | CNS | 精密化 | HKL-2000 | データ削減 | HKL-2000 | データスケーリング | CNS | 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: 1.55→28.17 Å / Rfactor Rfree error: 0.007 / Data cutoff high absF: 133040.49 / 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 | 0.239 | 1168 | 4.9 % | RANDOM |
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Rwork | 0.215 | - | - | - |
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obs | 0.215 | 24031 | 95.7 % | - |
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all | - | 24031 | - | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 61.4798 Å2 / ksol: 0.4 e/Å3 |
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原子変位パラメータ | Biso mean: 26.2 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.88 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.3 Å2 | 0 Å2 |
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3- | - | - | -4.18 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.23 Å | 0.19 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.2 Å | 0.16 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.55→28.17 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1440 | 0 | 16 | 118 | 1574 |
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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_d0.012 | | 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_d26.6 | | 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_it2.94 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it4.27 | 2 | X-RAY DIFFRACTION | c_scbond_it4.67 | 2 | X-RAY DIFFRACTION | c_scangle_it6.71 | 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: 1.55→1.65 Å / Rfactor Rfree error: 0.026 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.317 | 152 | 5 % |
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Rwork | 0.282 | 2902 | - |
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obs | - | - | 74.1 % |
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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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