ソフトウェア | 名称 | バージョン | 分類 | NB |
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SCALEPACK | | データスケーリング | | REFMAC | 5.5.0109精密化 | | PDB_EXTRACT | 3.1 | データ抽出 | | ADSC | Quantumデータ収集 | | DENZO | | データ削減 | | SHELXD | | 位相決定 | | SHELXE | | モデル構築 | | | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.8→27.27 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.941 / Occupancy max: 1 / Occupancy min: 1 / SU B: 5.374 / SU ML: 0.077 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.119 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2181 | 963 | 5.2 % | RANDOM |
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Rwork | 0.1966 | - | - | - |
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obs | 0.1977 | 18510 | 97.59 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso max: 48.24 Å2 / Biso mean: 25.72 Å2 / Biso min: 4.8 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.12 Å2 | 0.06 Å2 | 0 Å2 |
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2- | - | 0.12 Å2 | 0 Å2 |
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3- | - | - | -0.18 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.119 Å | 0.134 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.8→27.27 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1498 | 0 | 0 | 40 | 1538 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.008 | 0.022 | 1534 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 991 | X-RAY DIFFRACTION | r_angle_refined_deg1.104 | 1.92 | 2089 | X-RAY DIFFRACTION | r_angle_other_deg0.817 | 3 | 2429 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.713 | 5 | 178 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.663 | 25.698 | 86 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg11.411 | 15 | 262 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg16.329 | 15 | 5 | X-RAY DIFFRACTION | r_chiral_restr0.069 | 0.2 | 234 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 1694 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 298 | X-RAY DIFFRACTION | r_mcbond_it1.122 | 1.5 | 900 | X-RAY DIFFRACTION | r_mcbond_other0.341 | 1.5 | 357 | X-RAY DIFFRACTION | r_mcangle_it2.065 | 2 | 1476 | X-RAY DIFFRACTION | r_scbond_it3.253 | 3 | 634 | X-RAY DIFFRACTION | r_scangle_it5.177 | 4.5 | 613 | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.8→1.848 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.29 | 64 | - |
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Rwork | 0.223 | 1260 | - |
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all | - | 1324 | - |
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obs | - | - | 96.01 % |
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精密化 TLS | 手法: refined / Origin x: 32.8344 Å / Origin y: 17.5676 Å / Origin z: -7.1722 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0197 Å2 | -0.013 Å2 | 0.0015 Å2 | - | 0.0245 Å2 | -0.0126 Å2 | - | - | 0.0529 Å2 |
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L | 0.9316 °2 | 0.0123 °2 | -0.7714 °2 | - | 1.3807 °2 | 0.0869 °2 | - | - | 1.7464 °2 |
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S | -0.0388 Å ° | 0.0201 Å ° | -0.0437 Å ° | 0.1026 Å ° | 0.0376 Å ° | -0.0241 Å ° | 0.0539 Å ° | -0.0383 Å ° | 0.0012 Å ° |
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