ソフトウェア | 名称: CNS / バージョン: 1.1 / 分類: 精密化 |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.6→19.91 Å / Rfactor Rfree error: 0.008 / Data cutoff high absF: 500617.63 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.308 | 1345 | 6.8 % | RANDOM |
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Rwork | 0.228 | - | - | - |
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all | 0.228 | 25461 | - | - |
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obs | 0.228 | 19681 | 77.6 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 21.5956 Å2 / ksol: 0.286452 e/Å3 |
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原子変位パラメータ | Biso mean: 50.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.11 Å2 | 4.54 Å2 | 0 Å2 |
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2- | - | -0.22 Å2 | 0 Å2 |
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3- | - | - | 1.33 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.47 Å | 0.34 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.51 Å | 0.42 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.6→19.91 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3850 | 0 | 80 | 158 | 4088 |
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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_d0.007 | | 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_d22.6 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.97 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.35 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.34 | 2 | X-RAY DIFFRACTION | c_scbond_it1.76 | 2 | X-RAY DIFFRACTION | c_scangle_it2.76 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.6→2.76 Å / Rfactor Rfree error: 0.028 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.352 | 158 | 6.2 % |
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Rwork | 0.298 | 2373 | - |
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obs | - | - | 60.7 % |
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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 | ION.PARAMION.TOPX-RAY DIFFRACTION | 3 | WATER_REP.PARAMWATER.TOPX-RAY DIFFRACTION | 4 | OAC.PARAMOAC.TOP | | | | | | | |
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精密化 | *PLUS 最低解像度: 40 Å / Rfactor Rfree: 0.306 / Rfactor Rwork: 0.2289 / % reflection Rfree: 5 % |
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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_d0.008 | X-RAY DIFFRACTION | c_angle_deg1.5 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg22.6 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.97 | | | | | | |
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