ソフトウェア | 名称 | バージョン | 分類 | NB |
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REFMAC | 5.2.0019精密化 | | PDB_EXTRACT | 3.004 | データ抽出 | | MAR345dtb | | データ収集 | | HKL-2000 | | データ削減 | | SADABS | | データスケーリング | | SHELXDE | | 位相決定 | | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 1.78→25.53 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.962 / SU B: 8.799 / SU ML: 0.129 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.127 / ESU R Free: 0.128 / 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 | 0.265 | 314 | 4.6 % | RANDOM |
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Rwork | 0.22 | - | - | - |
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obs | 0.222 | 6802 | 99.82 % | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 53.16 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.01 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.01 Å2 | 0 Å2 |
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3- | - | - | 2.02 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.78→25.53 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 322 | 124 | 21 | 467 |
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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_d0.016 | 0.021 | 500 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 180 | X-RAY DIFFRACTION | r_angle_refined_deg2.49 | 3 | 780 | X-RAY DIFFRACTION | r_angle_other_deg1.566 | 3 | 468 | X-RAY DIFFRACTION | r_chiral_restr0.092 | 0.2 | 94 | X-RAY DIFFRACTION | r_gen_planes_refined0.025 | 0.02 | 226 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 34 | X-RAY DIFFRACTION | r_nbd_refined0.198 | 0.2 | 118 | X-RAY DIFFRACTION | r_nbd_other0.246 | 0.2 | 227 | X-RAY DIFFRACTION | r_nbtor_refined0.257 | 0.2 | 244 | X-RAY DIFFRACTION | r_nbtor_other0.121 | 0.2 | 112 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.163 | 0.2 | 27 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.096 | 0.2 | 12 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.304 | 0.2 | 14 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.091 | 0.2 | 2 | X-RAY DIFFRACTION | r_scbond_it2.039 | 3 | 774 | X-RAY DIFFRACTION | r_scangle_it3.03 | 4.5 | 780 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.78→1.826 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.415 | 30 | - |
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Rwork | 0.355 | 458 | - |
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all | - | 488 | - |
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obs | - | - | 100 % |
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精密化 TLS | 手法: refined / Origin x: 27.8075 Å / Origin y: 26.7001 Å / Origin z: 10.8679 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0408 Å2 | 0.063 Å2 | -0.0403 Å2 | - | 0.0232 Å2 | -0.0308 Å2 | - | - | 0.0633 Å2 |
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L | 6.0011 °2 | -5.6741 °2 | 4.8055 °2 | - | 6.9791 °2 | -5.6437 °2 | - | - | 4.5977 °2 |
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S | -0.0461 Å ° | -0.1295 Å ° | -0.0523 Å ° | 0.0054 Å ° | 0.0876 Å ° | -0.0697 Å ° | -0.0277 Å ° | -0.1275 Å ° | -0.0415 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 - 8 | 2 | X-RAY DIFFRACTION | 1 | B102 - 108 | | |
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