ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | REFMAC | 5.2.0019精密化 | | PDB_EXTRACT | 3.006 | データ抽出 | | HKL-2000 | | データ削減 | | HKL-2000 | | データスケーリング | | SHELXS | | 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: 2→50 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.909 / Occupancy max: 1 / Occupancy min: 0.01 / SU B: 8.184 / SU ML: 0.118 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.174 / ESU R Free: 0.161 / 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 | 0.271 | 2239 | 5.1 % | RANDOM |
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Rwork | 0.238 | - | - | - |
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obs | 0.239 | 44333 | 98.25 % | - |
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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: 91.46 Å2 / Biso mean: 41.753 Å2 / Biso min: 23.89 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.31 Å2 | 0 Å2 | -0.22 Å2 |
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2- | - | 1.78 Å2 | 0 Å2 |
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3- | - | - | -0.57 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3406 | 0 | 0 | 143 | 3549 |
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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_d0.007 | 0.022 | 3490 | X-RAY DIFFRACTION | r_angle_refined_deg1.054 | 1.979 | 4724 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.224 | 5 | 444 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg33.653 | 22.468 | 158 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.524 | 15 | 581 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.386 | 15 | 41 | X-RAY DIFFRACTION | r_chiral_restr0.065 | 0.2 | 546 | X-RAY DIFFRACTION | r_gen_planes_refined0.003 | 0.02 | 2639 | X-RAY DIFFRACTION | r_nbd_refined0.188 | 0.2 | 1407 | X-RAY DIFFRACTION | r_nbtor_refined0.294 | 0.2 | 2319 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.118 | 0.2 | 215 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.172 | 0.2 | 40 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.15 | 0.2 | 7 | X-RAY DIFFRACTION | r_mcbond_it0.675 | 1.5 | 2315 | X-RAY DIFFRACTION | r_mcangle_it0.908 | 2 | 3561 | X-RAY DIFFRACTION | r_scbond_it1.214 | 3 | 1314 | X-RAY DIFFRACTION | r_scangle_it1.83 | 4.5 | 1159 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2→2.046 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.302 | 150 | - |
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Rwork | 0.269 | 2767 | - |
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all | - | 2917 | - |
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obs | - | - | 87.76 % |
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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 | 1.6132 | -0.175 | 0.9261 | 1.7313 | -0.5843 | 1.3729 | -0.0344 | 0.032 | 0.1477 | 0.0419 | -0.0845 | -0.2458 | -0.0319 | 0.0566 | 0.1189 | -0.1131 | -0.0003 | -0.0136 | -0.1056 | 0.0284 | -0.0402 | 23.2707 | 64.9566 | 34.5536 | 2 | 11.0352 | 6.504 | -2.0554 | 7.3009 | -1.5653 | 1.7313 | 0.2414 | 0.4823 | 2.0443 | 0.2104 | 0.0697 | 1.3597 | -0.2284 | -0.2476 | -0.3111 | -0.0847 | 0.0846 | 0.0279 | -0.0366 | 0.0743 | 0.2219 | 1.1794 | 72.7561 | 17.8647 | 3 | 0.0662 | -0.1903 | 0.3553 | 1.9569 | 0.8193 | 4.3099 | -0.0262 | 0.0934 | 0.278 | -0.0351 | -0.1242 | -0.3006 | 0.5811 | 0.7194 | 0.1504 | -0.05 | 0.1654 | 0.0533 | 0.1143 | 0.1093 | -0.1379 | 21.7331 | 53.4025 | 9.1499 | 4 | 3.1332 | 0.3929 | -0.0745 | 0.1847 | -0.0615 | 1.3553 | -0.0343 | 0.1452 | -0.3874 | -0.034 | 0.0543 | -0.0763 | 0.2191 | -0.0721 | -0.02 | -0.0446 | -0.026 | 0.0235 | -0.0502 | -0.0447 | -0.1061 | -12.7788 | 50.3317 | 16.7278 |
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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 | A47 - 175 | 2 | X-RAY DIFFRACTION | 1 | A235 - 273 | 3 | X-RAY DIFFRACTION | 2 | B12 - 18 | 4 | X-RAY DIFFRACTION | 2 | B206 - 234 | 5 | X-RAY DIFFRACTION | 2 | A176 - 205 | 6 | X-RAY DIFFRACTION | 3 | A9 - 32 | 7 | X-RAY DIFFRACTION | 3 | A206 - 234 | 8 | X-RAY DIFFRACTION | 3 | B176 - 205 | 9 | X-RAY DIFFRACTION | 4 | B48 - 175 | 10 | X-RAY DIFFRACTION | 4 | B235 - 273 | | | | | | | | | | |
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