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 | | REFMAC | | 精密化 | | PDB_EXTRACT | 2 | データ抽出 | | HKL-3000 | | データ削減 | | HKL-3000 | | データスケーリング | |
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精密化 | 構造決定の手法: フーリエ合成 / 解像度: 2.2→31.55 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.905 / SU B: 10.065 / SU ML: 0.142 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.263 / ESU R Free: 0.224 / 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 | 0.248 | 407 | 4.7 % | RANDOM |
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Rwork | 0.172 | - | - | - |
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obs | 0.176 | 8601 | 99.3 % | - |
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all | - | 8660 | - | - |
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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 mean: 27.45 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.23 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.23 Å2 | 0 Å2 |
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3- | - | - | -0.46 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.2→31.55 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1185 | 0 | 12 | 121 | 1318 |
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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_d0.012 | 0.022 | 1224 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.347 | 1.987 | 1646 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg17.785 | 5 | 143 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg33.213 | 24 | 60 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.295 | 15 | 237 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg22.001 | 15 | 9 | X-RAY DIFFRACTION | r_chiral_restr0.088 | 0.2 | 175 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 912 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.222 | 0.2 | 561 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.315 | 0.2 | 845 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.201 | 0.2 | 98 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.178 | 0.2 | 19 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.23 | 0.2 | 7 | 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_it1.761 | 1.5 | 737 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it2.569 | 2 | 1171 | X-RAY DIFFRACTION | r_scbond_it4.579 | 3 | 532 | X-RAY DIFFRACTION | r_scangle_it6.656 | 4.5 | 475 | 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: 2.2→2.26 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.342 | 35 | - |
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Rwork | 0.161 | 573 | - |
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obs | - | - | 92.82 % |
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精密化 TLS | 手法: refined / Origin x: 8.5132 Å / Origin y: -22.3834 Å / Origin z: 0.7297 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.0453 Å2 | 0.0009 Å2 | -0.0294 Å2 | - | -0.0841 Å2 | -0.0223 Å2 | - | - | -0.0609 Å2 |
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L | 3.2493 °2 | 0.4749 °2 | 1.6081 °2 | - | 1.0201 °2 | 0.6602 °2 | - | - | 3.1253 °2 |
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S | -0.3014 Å ° | 0.0181 Å ° | 0.3971 Å ° | -0.1873 Å ° | 0.06 Å ° | 0.0344 Å ° | -0.3724 Å ° | -0.0958 Å ° | 0.2415 Å ° |
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