ソフトウェア | 名称 | バージョン | 分類 |
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DENZO | | データ削減 | SCALEPACK | | データスケーリング | AMoRE | | 位相決定 | CNS | 1 | 精密化 |
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精密化 | 構造決定の手法: 分子置換 開始モデル: HUMAN CHITOTRIOSIADSE TETRAGONAL CRYSTAL FORM 解像度: 2.1→23.64 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 1089189.58 / Data cutoff high rms absF: 1089189.58 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 / 立体化学のターゲット値: ENGH & HUBER
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.228 | 2077 | 10.1 % | RANDOM |
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Rwork | 0.19 | - | - | - |
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obs | 0.19 | 20524 | 99.5 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 52.1673 Å2 / ksol: 0.395364 e/Å3 |
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原子変位パラメータ | Biso mean: 19.6 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.7 Å2 | 0 Å2 | -0.28 Å2 |
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2- | - | -2.03 Å2 | 0 Å2 |
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3- | - | - | 2.73 Å2 |
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Refine analyze | Luzzati coordinate error free: 0.26 Å / Luzzati sigma a free: 0.13 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.1→23.64 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2797 | 0 | 20 | 201 | 3018 |
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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_d0.005 | | 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_deg1.2 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d23.3 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.75 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.14 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.64 | 2 | X-RAY DIFFRACTION | c_scbond_it2.03 | 2 | X-RAY DIFFRACTION | c_scangle_it2.86 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.1→2.23 Å / Rfactor Rfree error: 0.013 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.234 | 336 | 10.1 % |
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Rwork | 0.191 | 2989 | - |
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obs | - | - | 97.8 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PROTEIN_REP.PARAM&_1_TOPOLOGY_INFILE_1X-RAY DIFFRACTION | 2 | CHITO_CIS_PEPTIDE.PARAM&_1_TOPOLOGY_INFILE_2X-RAY DIFFRACTION | 3 | CARBOHYDRATE.PARAM&_1_TOPOLOGY_INFILE_3X-RAY DIFFRACTION | 4 | WATER_REP.PARAM&_1_TOPOLOGY_INFILE_4X-RAY DIFFRACTION | 5 | EG.PARAM&_1_TOPOLOGY_INFILE_5 | | | | | | | | | |
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精密化 | *PLUS 最高解像度: 2.1 Å / 最低解像度: 13.4 Å / Rfactor Rfree: 0.227 / Rfactor Rwork: 0.204 |
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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_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg23.3 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.75 | | | | |
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