ソフトウェア | 名称 | バージョン | 分類 |
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DENZO | | データ削減 | SCALEPACK | | データスケーリング | SHELX | | モデル構築 | CNS | 1.1 | 精密化 | SHELX | | 位相決定 |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2→27.08 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 1338852.16 / Data cutoff high rms absF: 1338852.16 / 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 | 0.24 | 2410 | 2.5 % | RANDOM |
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Rwork | 0.213 | - | - | - |
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all | 0.213692 | 99719 | - | - |
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obs | 0.213692 | 97218 | 97.4 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 33.0041 Å2 / ksol: 0.315156 e/Å3 |
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原子変位パラメータ | Biso mean: 31.4 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -6 Å2 | 2.05 Å2 | 2.84 Å2 |
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2- | - | 4.08 Å2 | 4.85 Å2 |
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3- | - | - | 1.93 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.29 Å | 0.25 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.21 Å | 0.16 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2→27.08 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 10524 | 0 | 30 | 1025 | 11579 |
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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_d0.006 | | 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_d25 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.83 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.42 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.18 | 2 | X-RAY DIFFRACTION | c_scbond_it2.13 | 2 | X-RAY DIFFRACTION | c_scangle_it2.98 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2→2.09 Å / Rfactor Rfree error: 0.017 / Total num. of bins used: 8
| Rfactor | 反射数 | %反射 |
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Rfree | 0.298 | 308 | 2.6 % |
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Rwork | 0.25 | 11672 | - |
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obs | - | - | 96.4 % |
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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.PARAMION.TOPX-RAY DIFFRACTION | 3 | ION.PARAMWATER.TOP | | | | | |
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精密化 | *PLUS 最高解像度: 2 Å / 最低解像度: 40 Å / Rfactor Rwork: 0.21 |
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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_angle_deg1.37 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg25 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.83 | | | | | |
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