ソフトウェア | 名称 | バージョン | 分類 |
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MLPHARE | | 位相決定 | CNS | 1 | 精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.9→24.71 Å / Rfactor Rfree error: 0.007 / Data cutoff high absF: 1198551.53 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 1 / σ(I): 0
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.268 | 1638 | 5.1 % | RANDOM |
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Rwork | 0.221 | - | - | - |
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obs | - | 32343 | 99.7 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 50.96 Å2 / ksol: 0.4012 e/Å3 |
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原子変位パラメータ | Biso mean: 32.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.45 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.15 Å2 | 0 Å2 |
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3- | - | - | -0.31 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.29 Å | 0.24 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.15 Å | 0.13 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.9→24.71 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2832 | 0 | 1 | 232 | 3065 |
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拘束条件 | Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.012 | 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_deg1.8 | X-RAY DIFFRACTION | c_angle_deg_na | X-RAY DIFFRACTION | c_angle_deg_prot | X-RAY DIFFRACTION | c_dihedral_angle_d25.4 | X-RAY DIFFRACTION | c_dihedral_angle_d_na | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | X-RAY DIFFRACTION | c_improper_angle_d1.14 | 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: 1.9→2.02 Å / Rfactor Rfree error: 0.016 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.278 | 290 | 5.5 % |
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Rwork | 0.236 | 5021 | - |
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obs | - | - | 100 % |
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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 | ION.PARAMION.TOP | | | | | |
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ソフトウェア | *PLUS 名称: CNS / バージョン: 1 / 分類: refinement |
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精密化 | *PLUS σ(F): 1 / % reflection Rfree: 5.1 % / Rfactor obs: 0.214 |
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溶媒の処理 | *PLUS |
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原子変位パラメータ | *PLUS Biso mean: 32.9 Å2 |
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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_d0.012 | X-RAY DIFFRACTION | c_angle_deg1.78 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg25.4 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg1.14 | | | | | | |
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LS精密化 シェル | *PLUS Rfactor Rfree: 0.278 / % reflection Rfree: 5.5 % / Rfactor Rwork: 0.236 |
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