ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データ収集 | SCALEPACK | | データスケーリング | AMoRE | | 位相決定 | REFMAC | 5.1.08精密化 | HKL-2000 | | データ削減 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 1QB7 解像度: 2.2→28.27 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.945 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.218 | 789 | 5.1 % | RANDOM |
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Rwork | 0.181 | - | - | - |
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obs | 0.183 | 14724 | 99.5 % | - |
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all | - | 15513 | - | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 24.16 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.01 Å2 | 1.01 Å2 | 0 Å2 |
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2- | - | 2.01 Å2 | 0 Å2 |
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3- | - | - | -3.02 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.2→28.27 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1650 | 0 | 28 | 233 | 1911 |
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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_d0.014 | 0.021 | 1710 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 1598 | X-RAY DIFFRACTION | r_angle_refined_deg1.494 | 2.001 | 2317 | X-RAY DIFFRACTION | r_angle_other_deg0.871 | 3 | 3708 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.619 | 5 | 215 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg31.99 | 22.985 | 67 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.767 | 15 | 293 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg11.577 | 15 | 14 | X-RAY DIFFRACTION | r_chiral_restr0.094 | 0.2 | 264 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 1871 | X-RAY DIFFRACTION | r_gen_planes_other0.007 | 0.02 | 337 | X-RAY DIFFRACTION | r_nbd_refined0.22 | 0.2 | 375 | X-RAY DIFFRACTION | r_nbd_other0.25 | 0.2 | 1897 | X-RAY DIFFRACTION | r_nbtor_other0.086 | 0.2 | 951 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.233 | 0.2 | 177 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.174 | 0.2 | 4 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.368 | 0.2 | 61 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.274 | 0.2 | 22 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_mcbond_it0.653 | 1.5 | 1070 | X-RAY DIFFRACTION | r_mcangle_it1.231 | 2 | 1722 | X-RAY DIFFRACTION | r_scbond_it1.952 | 3 | 640 | X-RAY DIFFRACTION | r_scangle_it3.251 | 4.5 | 595 | 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 |
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Rfree | 0.278 | 58 |
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Rwork | 0.229 | 986 |
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精密化 TLS | 手法: refined / Origin x: 8.3269 Å / Origin y: 31.2102 Å / Origin z: 68.421 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.1567 Å2 | 0.02 Å2 | -0.154 Å2 | - | 0.0033 Å2 | -0.0197 Å2 | - | - | 0.1514 Å2 |
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L | 1.9834 °2 | -0.2831 °2 | 2.4906 °2 | - | 1.5704 °2 | 0.1629 °2 | - | - | 5.8951 °2 |
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S | -0.2356 Å ° | 0.0148 Å ° | 0.1499 Å ° | 0.1496 Å ° | 0.1159 Å ° | -0.1258 Å ° | -0.3365 Å ° | 0.3358 Å ° | 0.1198 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 | AA2 - 217 | 2 - 217 | 2 | X-RAY DIFFRACTION | 1 | AC301 | 1 | 3 | X-RAY DIFFRACTION | 1 | AB401 | 1 | 4 | X-RAY DIFFRACTION | 1 | AD402 - 634 | 1 - 233 | | | | | | | | |
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精密化 | *PLUS Rfactor Rfree: 0.2178 / Rfactor Rwork: 0.1809 |
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溶媒の処理 | *PLUS |
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原子変位パラメータ | *PLUS |
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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | r_bond_d0.014 | X-RAY DIFFRACTION | r_angle_d | X-RAY DIFFRACTION | r_angle_deg1.494 | | | |
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