ソフトウェア | 名称 | バージョン | 分類 | NB |
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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 | | REFMAC | | 精密化 | | PDB_EXTRACT | 3.1 | データ抽出 | | ADSC | Quantumデータ収集 | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.7→15 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.935 / WRfactor Rfree: 0.3241 / WRfactor Rwork: 0.3109 / Occupancy max: 1 / Occupancy min: 0.33 / FOM work R set: 0.8192 / SU B: 2.523 / SU ML: 0.068 / SU R Cruickshank DPI: 0.1637 / SU Rfree: 0.1474 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.124 / 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 | 0.2444 | 666 | 4.9 % | RANDOM |
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Rwork | 0.2125 | - | - | - |
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obs | 0.214 | 13498 | 94.78 % | - |
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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: 1.2 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso max: 59.97 Å2 / Biso mean: 28.382 Å2 / Biso min: 13.98 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.49 Å2 | 0.25 Å2 | 0 Å2 |
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2- | - | 0.49 Å2 | 0 Å2 |
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3- | - | - | -0.74 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.7→15 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 822 | 0 | 164 | 986 |
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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_d0.011 | 0.021 | 916 | X-RAY DIFFRACTION | r_bond_other_d0.003 | 0.02 | 308 | X-RAY DIFFRACTION | r_angle_refined_deg1.865 | 3 | 1430 | X-RAY DIFFRACTION | r_angle_other_deg1.083 | 3 | 806 | X-RAY DIFFRACTION | r_chiral_restr0.074 | 0.2 | 190 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 402 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 80 | X-RAY DIFFRACTION | r_nbd_refined0.109 | 0.2 | 90 | X-RAY DIFFRACTION | r_nbd_other0.26 | 0.2 | 395 | X-RAY DIFFRACTION | r_nbtor_refined0.242 | 0.2 | 323 | X-RAY DIFFRACTION | r_nbtor_other0.059 | 0.2 | 195 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.162 | 0.2 | 92 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.063 | 0.2 | 9 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.129 | 0.2 | 37 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.273 | 0.2 | 26 | X-RAY DIFFRACTION | r_scbond_it1.353 | 3 | 1353 | X-RAY DIFFRACTION | r_scangle_it1.828 | 4.5 | 1430 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.7→1.74 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.197 | 48 | - |
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Rwork | 0.198 | 764 | - |
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all | - | 812 | - |
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obs | - | - | 78.23 % |
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精密化 TLS | 手法: refined / Origin x: -11.5977 Å / Origin y: 28.3491 Å / Origin z: 28.4265 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.0222 Å2 | 0.0054 Å2 | -0.0116 Å2 | - | -0.0668 Å2 | 0.018 Å2 | - | - | -0.054 Å2 |
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L | 0.8481 °2 | -0.1046 °2 | 0.0608 °2 | - | 0.5322 °2 | -0.6048 °2 | - | - | 0.6914 °2 |
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S | 0.0591 Å ° | -0.1607 Å ° | -0.11 Å ° | 0.193 Å ° | 0.0737 Å ° | 0.0503 Å ° | 0.0226 Å ° | -0.1544 Å ° | -0.1328 Å ° |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A1 - 19 | 2 | X-RAY DIFFRACTION | 1 | B1 - 19 | | |
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