ソフトウェア | 名称 | バージョン | 分類 | NB |
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REFMAC | 5.2.0005精密化 | | PDB_EXTRACT | 1.701 | データ抽出 | | HKL-2000 | | データ削減 | | HKL-2000 | | データスケーリング | | SHARP | | 位相決定 | | |
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精密化 | 構造決定の手法: 多重同系置換 / 解像度: 2.5→20 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.918 / SU B: 17.456 / SU ML: 0.177 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.357 / ESU R Free: 0.261 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.24223 | 1546 | 7.3 % | RANDOM |
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Rwork | 0.18074 | - | - | - |
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obs | 0.18515 | 19630 | 100 % | - |
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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: 45.006 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.53 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.53 Å2 | 0 Å2 |
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3- | - | - | 1.06 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.5→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3222 | 0 | 1 | 232 | 3455 |
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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_d0.013 | 0.022 | 3280 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.388 | 1.982 | 4413 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.435 | 5 | 402 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.353 | 25 | 150 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg17.14 | 15 | 613 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg19.173 | 15 | 12 | X-RAY DIFFRACTION | r_chiral_restr0.108 | 0.2 | 484 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 2427 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.226 | 0.2 | 1708 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.313 | 0.2 | 2303 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.177 | 0.2 | 226 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined0.006 | 0.2 | 1 | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.165 | 0.2 | 25 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.208 | 0.2 | 18 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_other | | | X-RAY DIFFRACTION | r_mcbond_it0.767 | 1.5 | 2051 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.308 | 2 | 3172 | X-RAY DIFFRACTION | r_scbond_it1.76 | 3 | 1418 | X-RAY DIFFRACTION | r_scangle_it2.706 | 4.5 | 1241 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.5→2.564 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.315 | 123 | - |
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Rwork | 0.244 | 1394 | - |
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obs | - | - | 100 % |
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精密化 TLS | 手法: refined / Origin x: 14.358 Å / Origin y: 57.333 Å / Origin z: 0.9571 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.0805 Å2 | 0.0357 Å2 | 0.0322 Å2 | - | -0.0834 Å2 | 0.0011 Å2 | - | - | -0.0886 Å2 |
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L | 1.1979 °2 | 0.1777 °2 | -0.5657 °2 | - | 2.1916 °2 | 0.0969 °2 | - | - | 1.7716 °2 |
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S | -0.1401 Å ° | 0.0541 Å ° | -0.0921 Å ° | 0.0398 Å ° | 0.021 Å ° | 0.0887 Å ° | 0.0645 Å ° | -0.1485 Å ° | 0.1191 Å ° |
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