ソフトウェア | 名称: CNS / バージョン: 1.1 / 分類: 精密化 |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 1F46 解像度: 1.9→23.48 Å / Rfactor Rfree error: 0.007 / Data cutoff high absF: 606413.33 / 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
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.241 | 1044 | 4.9 % | RANDOM |
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Rwork | 0.207 | - | - | - |
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obs | 0.207 | 21488 | 96.1 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 48.2251 Å2 / ksol: 0.338309 e/Å3 |
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原子変位パラメータ | Biso mean: 39.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -5.6 Å2 | 0 Å2 | 5.62 Å2 |
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2- | - | -2.51 Å2 | 0 Å2 |
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3- | - | - | 8.12 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.28 Å | 0.24 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.18 Å | 0.2 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.9→23.48 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2171 | 0 | 26 | 223 | 2420 |
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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_deg1.4 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d23.4 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.8 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.74 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.73 | 2 | X-RAY DIFFRACTION | c_scbond_it2.8 | 2 | X-RAY DIFFRACTION | c_scangle_it4.24 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.9→2.02 Å / Rfactor Rfree error: 0.028 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.349 | 155 | 4.9 % |
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Rwork | 0.328 | 2996 | - |
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obs | - | - | 85.9 % |
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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 | CL3.PARAMCL3.TOPX-RAY DIFFRACTION | 3 | WATER_REP.PARAM | | | | | |
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