ソフトウェア | 名称 | バージョン | 分類 |
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CNS | 1.1 | 精密化 | CrystalClear | (MSC/RIGAKU)データ削減 | CrystalClear | (MSC/RIGAKU)データスケーリング | AMoRE | | 位相決定 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB entry 1M5K 解像度: 3.17→24.63 Å / Rfactor Rfree error: 0.01 / Data cutoff high absF: 13729086.57 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): -3 立体化学のターゲット値: Parkinson et al., (1996) Acta Cryst. D52, 57-64
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.252 | 648 | 10.5 % | RANDOM |
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Rwork | 0.236 | - | - | - |
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all | 0.243 | 6192 | - | - |
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obs | 0.236 | 6161 | 99.5 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 29.1897 Å2 / ksol: 0.1 e/Å3 |
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原子変位パラメータ | Biso mean: 160.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -21.28 Å2 | -34.31 Å2 | 0 Å2 |
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2- | - | 13.14 Å2 | 0 Å2 |
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3- | - | - | 8.13 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.71 Å | 0.72 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.75 Å | 1.03 Å |
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精密化ステップ | サイクル: LAST / 解像度: 3.17→24.63 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 1313 | 0 | 0 | 1313 |
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拘束条件 | Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.009 | 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_deg1.6 | X-RAY DIFFRACTION | c_angle_deg_na | X-RAY DIFFRACTION | c_angle_deg_prot | X-RAY DIFFRACTION | c_dihedral_angle_d17.1 | X-RAY DIFFRACTION | c_dihedral_angle_d_na | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | X-RAY DIFFRACTION | c_improper_angle_d1.89 | 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: 3.17→3.49 Å / Rfactor Rfree error: 0.038 / Total num. of bins used: 4
| Rfactor | 反射数 | %反射 |
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Rfree | 0.457 | 147 | 9.8 % |
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Rwork | 0.517 | 1346 | - |
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obs | - | - | 99.8 % |
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Xplor file | Serial no: 1 / Param file: DNA-RNA_REP.PARAM / Topol file: DNA-RNA.TOP |
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