ソフトウェア | 名称 | バージョン | 分類 | NB |
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REFMAC | | 精密化 | | PDB_EXTRACT | 3.006 | データ抽出 | |
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精密化 | 解像度: 3.01→44.66 Å / Cor.coef. Fo:Fc: 0.919 / Cor.coef. Fo:Fc free: 0.899 / WRfactor Rfree: 0.34 / WRfactor Rwork: 0.254 / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.759 / SU B: 53.739 / SU ML: 0.44 / SU R Cruickshank DPI: 0.472 / SU Rfree: 0.641 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.573 / 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 | 0.301 | 971 | 5.2 % | RANDOM |
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Rwork | 0.236 | - | - | - |
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obs | 0.239 | 18676 | 88.08 % | - |
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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 max: 150.51 Å2 / Biso mean: 121.193 Å2 / Biso min: 113.83 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 4.48 Å2 | 2.24 Å2 | 0 Å2 |
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2- | - | 4.48 Å2 | 0 Å2 |
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3- | - | - | -6.72 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 3.01→44.66 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6244 | 0 | 61 | 0 | 6305 |
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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_d0.018 | 0.022 | 6490 | X-RAY DIFFRACTION | r_angle_refined_deg1.844 | 1.945 | 8824 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.568 | 5 | 778 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg39.224 | 24.277 | 318 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg23.591 | 15 | 1048 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg23.071 | 15 | 38 | X-RAY DIFFRACTION | r_chiral_restr0.126 | 0.2 | 914 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 5020 | X-RAY DIFFRACTION | r_nbd_refined0.253 | 0.2 | 3207 | X-RAY DIFFRACTION | r_nbtor_refined0.328 | 0.2 | 4323 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.163 | 0.2 | 249 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.484 | 0.2 | 71 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.37 | 0.2 | 3 | X-RAY DIFFRACTION | r_mcbond_it0.388 | 1.5 | 3978 | X-RAY DIFFRACTION | r_mcangle_it0.63 | 2 | 6208 | X-RAY DIFFRACTION | r_scbond_it1.033 | 3 | 2978 | X-RAY DIFFRACTION | r_scangle_it1.606 | 4.5 | 2616 | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | Dom-ID: 1 / Auth asym-ID: A / Ens-ID: 1 / 数: 3122 / Refine-ID: X-RAY DIFFRACTION タイプ | Rms dev position (Å) | Weight position |
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TIGHT POSITIONAL0.07 | 0.05 | TIGHT THERMAL0.12 | 0.5 | | |
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LS精密化 シェル | 解像度: 3.01→3.085 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.412 | 44 | - |
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Rwork | 0.342 | 813 | - |
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all | - | 857 | - |
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obs | - | - | 57.1 % |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 1.8682 | -0.7498 | -0.2358 | 3.1188 | -0.3083 | 2.1248 | 0.1079 | -0.0963 | 0.2881 | -0.1716 | -0.0325 | 0.3587 | -0.4476 | -0.2553 | -0.0754 | -0.2191 | 0.0565 | 0.0396 | -0.0938 | -0.013 | -0.332 | 36.4863 | -12.4214 | -1.4811 | 2 | 2.1231 | -0.6442 | -0.8191 | 3.3373 | -0.0351 | 2.7986 | 0 | -0.2315 | -0.5837 | 0.1304 | -0.0858 | 0.0797 | 0.5925 | 0.0345 | 0.0857 | -0.2356 | 0.0179 | -0.0098 | 0.1025 | 0.0949 | -0.3276 | 45.6226 | -49.5679 | 28.3092 | 3 | 1.5936 | -0.1676 | -0.5537 | 2.134 | 0.21 | 4.3364 | 0.0739 | 0.1173 | -0.2312 | -0.2819 | -0.1049 | -0.1935 | 0.5403 | 0.2538 | 0.031 | -0.2582 | 0.1332 | 0.0289 | -0.0762 | 0.0038 | -0.4391 | 52.8687 | -38.2427 | -5.3803 | 4 | 1.6365 | -0.064 | -1.1988 | 2.2473 | -1.6014 | 2.928 | 0.3564 | -0.5075 | 0.6555 | 0.5757 | -0.0513 | 0.197 | -1.0879 | -0.1813 | -0.3051 | -0.0788 | 0.0122 | 0.1312 | 0.1521 | -0.071 | -0.306 | 36.641 | -20.6913 | 34.4399 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A32 - 328 | 2 | X-RAY DIFFRACTION | 2 | B32 - 328 | 3 | X-RAY DIFFRACTION | 3 | A329 - 414 | 4 | X-RAY DIFFRACTION | 4 | B329 - 414 | | | | |
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