ソフトウェア | 名称 | バージョン | 分類 |
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MAR345 | | データ収集 | SCALEPACK | | データスケーリング | X-PLOR | | モデル構築 | CNS | 1 | 精密化 | X-PLOR | | 位相決定 |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.4→25.38 Å / Rfactor Rfree error: 0.011 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 2 / 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 | 0.296 | 695 | 5 % | RANDOM |
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Rwork | 0.234 | - | - | - |
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all | 0.237 | 13848 | - | - |
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obs | 0.237 | 13848 | 93 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 55.2738 Å2 / ksol: 0.397764 e/Å3 |
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Refine analyze | Luzzati coordinate error free: 0.47 Å / Luzzati sigma a free: 0.52 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.4→25.38 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1670 | 0 | 54 | 34 | 1758 |
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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_d0.016 | | 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_deg1.9 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d25.5 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d1.06 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it3.18 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it4.78 | 2 | X-RAY DIFFRACTION | c_scbond_it4.76 | 2 | X-RAY DIFFRACTION | c_scangle_it6.16 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 最高解像度: 2.4 Å / Total num. of bins used: 6 / | 反射数 | %反射 |
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Rwork | 1991 | - |
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Rfree | - | 5.1 % |
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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 | PC2_NEW.PARPC2.TOP | | | | | |
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精密化 | *PLUS % reflection Rfree: 5 % / Rfactor Rwork: 0.237 |
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溶媒の処理 | *PLUS |
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原子変位パラメータ | *PLUS |
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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg25.5 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg1.06 | | | | |
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LS精密化 シェル | *PLUS 最高解像度: 2.4 Å / 最低解像度: 2.49 Å / Rfactor Rfree: 0.406 / Rfactor Rwork: 0.384 |
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