ソフトウェア | 名称 | バージョン | 分類 |
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CNS | CNS 0.5精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.6→50 Å / Rfactor Rfree error: 0.005 / Data cutoff high rms absF: 626424.91 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 詳細: DISORDERED REGIONS (RESIDUES A1-A3 AND B1-B3) WERE MODELED STEREOCHEMICALLY
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.251 | 2927 | 4.8 % | RANDOM |
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Rwork | 0.212 | - | - | - |
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obs | 0.212 | 61282 | 96.1 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 37.33 Å2 / ksol: 0.314 e/Å3 |
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原子変位パラメータ | Biso mean: 48.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.72 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 3.72 Å2 | 0 Å2 |
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3- | - | - | -7.44 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.4 Å | 0.33 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.44 Å | 0.35 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.6→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 11976 | 0 | 12 | 527 | 12515 |
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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_d0.008 | | 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_deg1.3 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d22.3 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.79 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.27 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.99 | 2 | X-RAY DIFFRACTION | c_scbond_it2.07 | 2 | X-RAY DIFFRACTION | c_scangle_it2.92 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.6→2.76 Å / Rfactor Rfree error: 0.016 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.356 | 471 | 4.7 % |
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Rwork | 0.295 | 9454 | - |
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obs | - | - | 94.9 % |
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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 | OXM.PAROXM.TOP | | | | | |
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ソフトウェア | *PLUS 名称: CNS / 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_deg22.3 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.79 | | | | |
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