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 | CBASS | | データ収集 | HKL-2000 | | データ削減 | SCALEPACK | | データスケーリング | SOLVE | | 位相決定 |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 3→46.7 Å / Rfactor Rfree error: 0.015 / Data cutoff high absF: 55130.26 / 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 詳細: Residues listed as missing are due to lack of electron density, and residues for which side chain atoms are missing have been modeled as alanines
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.309 | 425 | 2 % | RANDOM |
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Rwork | 0.262 | - | - | - |
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obs | 0.262 | 21209 | 96.2 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 37.0738 Å2 / ksol: 0.311229 e/Å3 |
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原子変位パラメータ | Biso mean: 63.3 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -2.64 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -10.28 Å2 | 0 Å2 |
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3- | - | - | 12.91 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.5 Å | 0.4 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.5 Å | 0.45 Å |
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精密化ステップ | サイクル: LAST / 解像度: 3→46.7 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4235 | 0 | 0 | 44 | 4279 |
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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_angle_deg1.3 | | X-RAY DIFFRACTION | c_dihedral_angle_d24 | | X-RAY DIFFRACTION | c_improper_angle_d0.99 | | X-RAY DIFFRACTION | c_mcbond_it1.32 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.29 | 2 | X-RAY DIFFRACTION | c_scbond_it1.84 | 2 | X-RAY DIFFRACTION | c_scangle_it2.94 | 2.5 | | | | | | | | |
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LS精密化 シェル | 解像度: 3→3.19 Å / Rfactor Rfree error: 0.047 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.382 | 67 | 2.1 % |
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Rwork | 0.326 | 3175 | - |
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obs | - | - | 89.9 % |
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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 | carbohydrate.paramcarbohydrate.topX-RAY DIFFRACTION | 3 | water_rep.paramwater.topX-RAY DIFFRACTION | 4 | &_1_PARAMETER_INFILE_4&_1_TOPOLOGY_INFILE_4X-RAY DIFFRACTION | 5 | &_1_PARAMETER_INFILE_5&_1_TOPOLOGY_INFILE_5 | | | | | | | | | |
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