ソフトウェア | 名称: CNS / バージョン: 0.5 / 分類: 精密化 |
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精密化 | 解像度: 1.9→20 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 472727.06 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0
| Rfactor![](img/lk-wikipe.gif) | 反射数 | %反射 | Selection details |
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Rfree![](img/lk-wikipe.gif) | 0.205 | 2066 | 5 % | RANDOM |
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Rwork![](img/lk-wikipe.gif) | 0.17 | - | - | - |
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obs | 0.17 | 41247 | 89.3 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 57.29 Å2 / ksol: 0.34 e/Å3 |
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原子変位パラメータ | Biso mean: 11.4 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 4.46 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.24 Å2 | 0 Å2 |
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3- | - | - | -3.22 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.22 Å | 0.17 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.13 Å | 0.1 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.9→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4756 | 0 | 126 | 1062 | 5944 |
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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_d0.009 | | 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_d21 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d1.15 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it0.54 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it0.89 | 2 | X-RAY DIFFRACTION | c_scbond_it0.84 | 2 | X-RAY DIFFRACTION | c_scangle_it1.26 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.9→2.02 Å / Rfactor Rfree error: 0.013 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.22 | 307 | 5.1 % |
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Rwork | 0.188 | 5747 | - |
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obs | - | - | 79.1 % |
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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 | PARAM_CNS_AH.HEMETOPH_CNS_AH.HEMEX-RAY DIFFRACTION | 3 | ION.PARAMION.TOPX-RAY DIFFRACTION | 4 | WATER_REP.PARAMWATER.TOPX-RAY DIFFRACTION | 5 | GSH_XPLOR_PAR.TXGSH_XPLOR_TOP.TXT | | | | | | | | | |
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ソフトウェア | *PLUS バージョン: 0.5 / 分類: refinement |
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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_deg21 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg1.1 | | | | |
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