ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.1.9999精密化 | HKL-2000 | | データ削減 | SCALEPACK | | データスケーリング | AMoRE | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.3→20 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.95 / SU B: 17.196 / SU ML: 0.187 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.307 / ESU R Free: 0.226 / 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 | 0.26025 | 144 | 4.3 % | RANDOM |
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Rwork | 0.23674 | - | - | - |
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obs | 0.23788 | 3223 | 99.56 % | - |
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all | - | 3223 | - | - |
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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 mean: 52.184 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.29 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.29 Å2 | 0 Å2 |
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3- | - | - | -4.59 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.3→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 412 | 1 | 31 | 444 |
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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 | 460 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 190 | X-RAY DIFFRACTION | r_angle_refined_deg1.817 | 2.102 | 708 | X-RAY DIFFRACTION | r_angle_other_deg1.355 | 2.004 | 482 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_3_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_4_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.092 | 0.2 | 80 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 206 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.122 | 0.2 | 43 | X-RAY DIFFRACTION | r_nbd_other0.244 | 0.2 | 212 | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other0.09 | 0.2 | 108 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.189 | 0.2 | 22 | 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_refined0.136 | 0.2 | 7 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.091 | 0.2 | 14 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.233 | 0.2 | 1 | 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_it | | | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it | | | X-RAY DIFFRACTION | r_scbond_it1.403 | 3 | 655 | X-RAY DIFFRACTION | r_scangle_it1.977 | 4.5 | 704 | 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: 2.303→2.426 Å / Total num. of bins used: 10 / | Rfactor | 反射数 |
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Rfree | 0.414 | 23 |
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Rwork | 0.368 | 439 |
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精密化 TLS | 手法: refined / Origin x: 4.1771 Å / Origin y: 34.9521 Å / Origin z: 3.2698 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.2289 Å2 | 0.0251 Å2 | -0.0337 Å2 | - | -0.2542 Å2 | -0.1043 Å2 | - | - | -0.1729 Å2 |
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L | 3.5631 °2 | -0.2106 °2 | -0.9998 °2 | - | 4.2126 °2 | -0.9002 °2 | - | - | 4.6102 °2 |
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S | 0.2838 Å ° | 0.0029 Å ° | 0.0622 Å ° | -0.0456 Å ° | -0.2138 Å ° | -0.5809 Å ° | 0.2729 Å ° | 0.2876 Å ° | -0.07 Å ° |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | AA1 - 10 | 1 - 10 | 2 | X-RAY DIFFRACTION | 1 | BB11 - 20 | 1 - 10 | 3 | X-RAY DIFFRACTION | 1 | AC - D | 101 - 227 | | | | | | |
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