ソフトウェア | 名称 | バージョン | 分類 | NB |
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REFMAC | 5.2.0019精密化 | | PDB_EXTRACT | 3.006 | データ抽出 | | MOSFLM | | データ削減 | | SCALA | | データスケーリング | | MOLREP | | 位相決定 | | |
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精密化 | 開始モデル: PDB ENTRY 2BIS 解像度: 2.5→24.91 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.912 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 24.683 / SU ML: 0.244 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: Isotropic / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 2 / ESU R: 0.496 / ESU R Free: 0.284 / 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 | 0.255 | 2950 | 5.1 % | RANDOM |
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Rwork | 0.214 | - | - | - |
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all | 0.288 | 58527 | - | - |
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obs | 0.216 | 58364 | 99.39 % | - |
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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: 93.51 Å2 / Biso mean: 43.416 Å2 / Biso min: 19.72 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.26 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.92 Å2 | 0 Å2 |
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3- | - | - | -0.66 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.5→24.91 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 10452 | 0 | 50 | 95 | 10597 |
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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_d0.005 | 0.022 | 10787 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 7558 | X-RAY DIFFRACTION | r_angle_refined_deg0.825 | 1.967 | 14554 | X-RAY DIFFRACTION | r_angle_other_deg0.74 | 3.001 | 18276 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.803 | 5 | 1322 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg32.785 | 23.006 | 489 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.931 | 15 | 1875 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg13.818 | 15 | 78 | X-RAY DIFFRACTION | r_chiral_restr0.05 | 0.2 | 1567 | X-RAY DIFFRACTION | r_gen_planes_refined0.002 | 0.02 | 11961 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 2380 | X-RAY DIFFRACTION | r_nbd_refined0.166 | 0.2 | 2118 | X-RAY DIFFRACTION | r_nbd_other0.168 | 0.2 | 7483 | X-RAY DIFFRACTION | r_nbtor_refined0.173 | 0.2 | 5236 | X-RAY DIFFRACTION | r_nbtor_other0.08 | 0.2 | 5717 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.097 | 0.2 | 228 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.113 | 0.2 | 45 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.124 | 0.2 | 74 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.101 | 0.2 | 6 | X-RAY DIFFRACTION | r_mcbond_it0.223 | 1.5 | 8567 | X-RAY DIFFRACTION | r_mcbond_other0.021 | 1.5 | 2723 | X-RAY DIFFRACTION | r_mcangle_it0.245 | 2 | 10484 | X-RAY DIFFRACTION | r_scbond_it0.322 | 3 | 5074 | X-RAY DIFFRACTION | r_scangle_it0.494 | 4.5 | 4070 | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.5→2.564 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.386 | 210 | - |
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Rwork | 0.358 | 3953 | - |
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all | - | 4163 | - |
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obs | - | 1964 | 98.63 % |
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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 | 1.4693 | 0.0483 | 0.3779 | 2.1599 | -0.1034 | 1.8617 | -0.0168 | 0.0438 | 0.0285 | 0.052 | -0.0428 | -0.0805 | -0.0244 | 0.0478 | 0.0597 | -0.0903 | -0.0219 | -0.0162 | -0.4745 | 0.0228 | 0.0714 | 52.024 | 85.046 | -46.752 | 2 | 1.4034 | 0.6188 | -0.2062 | 2.0894 | -0.4987 | 1.9486 | -0.0025 | 0.0419 | -0.0671 | -0.0976 | -0.0099 | -0.032 | 0.0675 | -0.0526 | 0.0124 | -0.0649 | 0.0129 | -0.0349 | -0.4544 | -0.0207 | 0.0309 | 35.209 | 51.361 | -46.834 | 3 | 1.8305 | 0.72 | 0.199 | 3.6971 | -0.465 | 2.0703 | 0.0666 | -0.2072 | 0.0825 | 0.5226 | -0.145 | -0.0621 | -0.2815 | -0.0005 | 0.0784 | 0.0864 | -0.0294 | -0.0488 | -0.3682 | 0.0125 | -0.0049 | 46.475 | 66.626 | -14.366 | 4 | 3.7401 | -0.0969 | -0.7413 | 4.6805 | 0.0644 | 1.5821 | 0.1303 | 0.046 | -0.0286 | 0.0272 | -0.0063 | -0.2601 | -0.0336 | 0.2478 | -0.1239 | -0.0211 | -0.0642 | -0.094 | -0.2789 | -0.0325 | 0.1215 | 75.571 | 108.538 | -36.574 | 5 | 5.6472 | 0.0733 | 2.5647 | 3.8834 | 0.7324 | 3.4636 | 0.0535 | 0.8 | -0.9854 | -0.566 | 0.0256 | 0.1807 | 0.2726 | 0.133 | -0.0791 | 0.3241 | -0.033 | 0.0492 | -0.0659 | -0.2499 | 0.404 | 34.594 | 42.037 | -77.126 | 6 | 3.261 | 0.1729 | -0.6098 | 2.0499 | -0.7689 | 4.0058 | -0.0971 | -0.1255 | -0.025 | -0.0775 | 0.0814 | -0.0407 | 0.2924 | -0.1117 | 0.0156 | 0.0423 | -0.0448 | -0.0344 | -0.4066 | -0.0142 | 0.0833 | 40.916 | 39.697 | 6.188 |
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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 | A0 - 217 | 2 | X-RAY DIFFRACTION | 1 | A414 - 437 | 3 | X-RAY DIFFRACTION | 2 | B0 - 217 | 4 | X-RAY DIFFRACTION | 2 | B414 - 437 | 5 | X-RAY DIFFRACTION | 3 | C0 - 217 | 6 | X-RAY DIFFRACTION | 3 | C414 - 437 | 7 | X-RAY DIFFRACTION | 4 | A218 - 413 | 8 | X-RAY DIFFRACTION | 5 | B218 - 413 | 9 | X-RAY DIFFRACTION | 6 | C218 - 413 | | | | | | | | | |
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