ソフトウェア | 名称 | 分類 |
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DENZO | データ削減 | SCALEPACK | データスケーリング | CNS | 精密化 | CNS | 位相決定 |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 3→35.74 Å / Rfactor Rfree error: 0.01 / Data cutoff high absF: 322205.39 / Data cutoff high rms absF: 322205.39 / 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 | 0.296 | 916 | 10.2 % | RANDOM |
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Rwork | 0.249 | - | - | - |
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obs | 0.249 | 8969 | 91.8 % | - |
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all | - | 9183 | - | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 27.4838 Å2 / ksol: 0.301884 e/Å3 |
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原子変位パラメータ | Biso mean: 40.5 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -11.78 Å2 | 0 Å2 | 2.84 Å2 |
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2- | - | 13.75 Å2 | 0 Å2 |
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3- | - | - | -1.96 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.5 Å | 0.42 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.48 Å | 0.42 Å |
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精密化ステップ | サイクル: LAST / 解像度: 3→35.74 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3708 | 0 | 0 | 0 | 3708 |
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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_deg1.5 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d23 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d1.03 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.83 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it3.14 | 2 | X-RAY DIFFRACTION | c_scbond_it2.6 | 2 | X-RAY DIFFRACTION | c_scangle_it4.14 | 2.5 | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | NCS model details: CONSTR |
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LS精密化 シェル | 解像度: 3→3.19 Å / Rfactor Rfree error: 0.033 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.337 | 106 | 8.3 % |
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Rwork | 0.307 | 1174 | - |
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obs | - | - | 80 % |
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Xplor file | Serial no: 1 / Param file: PROTEIN_REP.PARAM / Topol file: PROTEIN.TOP |
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精密化 | *PLUS 最高解像度: 3 Å / 最低解像度: 100 Å / % reflection Rfree: 10 % |
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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_bond_d0.095 | X-RAY DIFFRACTION | c_angle_deg1.46 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg23 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg1.03 | | | | | | |
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