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 | AMoRE | | 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: PDB ENTRY 1F46 解像度: 2→43.41 Å / Rfactor Rfree error: 0.009 / Data cutoff high absF: 87093.33 / 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 | 0.228 | 626 | 5.1 % | RANDOM |
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Rwork | 0.225 | - | - | - |
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obs | 0.225 | 12306 | 90.6 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 43.2 Å2 / ksol: 0.35 e/Å3 |
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原子変位パラメータ | Biso mean: 21.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.28 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.41 Å2 | 0 Å2 |
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3- | - | - | 0.7 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.27 Å | 0.25 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.22 Å | 0.21 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2→43.41 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1088 | 0 | 30 | 223 | 1341 |
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拘束条件 | Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.021 | 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_deg2.3 | X-RAY DIFFRACTION | c_angle_deg_na | X-RAY DIFFRACTION | c_angle_deg_prot | X-RAY DIFFRACTION | c_dihedral_angle_d23.6 | X-RAY DIFFRACTION | c_dihedral_angle_d_na | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | X-RAY DIFFRACTION | c_improper_angle_d2.13 | 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→2.13 Å / Rfactor Rfree error: 0.029 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.27 | 84 | 4.6 % |
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Rwork | 0.269 | 1730 | - |
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obs | - | - | 81.3 % |
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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 | WAY_REV.PARAMWAY_REV.TOPX-RAY DIFFRACTION | 3 | WATER_REP.PARAM | | | | | |
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