ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0019精密化 | SBC-Collect | | データ収集 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | MLPHARE | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.7→43.77 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.939 / SU B: 3.756 / SU ML: 0.064 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.116 / ESU R Free: 0.11 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.22958 | 831 | 5 % | RANDOM |
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Rwork | 0.20075 | - | - | - |
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all | 0.20212 | 15615 | - | - |
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obs | 0.20212 | 15615 | 96.93 % | - |
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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: 25.24 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.3 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.92 Å2 | 0 Å2 |
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3- | - | - | -0.38 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.043 Å | 0.04 Å |
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Luzzati d res low | - | 6 Å |
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Luzzati sigma a | 0.5 Å | 0.35 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.7→43.77 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1042 | 0 | 0 | 135 | 1177 |
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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 | 1081 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.484 | 1.956 | 1460 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.484 | 5 | 127 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.068 | 24.667 | 60 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.878 | 15 | 190 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg25.537 | 15 | 5 | X-RAY DIFFRACTION | r_chiral_restr0.131 | 0.2 | 153 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.02 | 843 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.212 | 0.2 | 433 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.308 | 0.2 | 736 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.187 | 0.2 | 95 | 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_refined0.216 | 0.2 | 70 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.191 | 0.2 | 26 | 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_it1.284 | 1.5 | 653 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.777 | 2 | 1030 | X-RAY DIFFRACTION | r_scbond_it2.821 | 3 | 467 | X-RAY DIFFRACTION | r_scangle_it4.107 | 4.5 | 430 | 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: 1.7→1.742 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.218 | 55 | - |
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Rwork | 0.238 | 1091 | - |
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obs | - | - | 95.18 % |
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精密化 TLS | 手法: refined / Origin x: 22.288 Å / Origin y: 40.796 Å / Origin z: 39.27 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.0524 Å2 | -0.0112 Å2 | 0.0034 Å2 | - | -0.0197 Å2 | 0.0072 Å2 | - | - | -0.0115 Å2 |
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L | 0.5458 °2 | 0.2198 °2 | -0.0205 °2 | - | 1.2631 °2 | 0.1253 °2 | - | - | 0.7627 °2 |
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S | -0.0224 Å ° | 0.0482 Å ° | -0.0039 Å ° | -0.0326 Å ° | 0.014 Å ° | -0.1358 Å ° | -0.0816 Å ° | 0.0543 Å ° | 0.0084 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 - 30 | 1 - 30 | 2 | X-RAY DIFFRACTION | 1 | AA31 - 60 | 31 - 60 | 3 | X-RAY DIFFRACTION | 1 | AA61 - 90 | 61 - 90 | 4 | X-RAY DIFFRACTION | 1 | AA91 - 126 | 91 - 126 | | | | | | | | |
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