ソフトウェア | 名称 | バージョン | 分類 | NB |
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XSCALE | | データスケーリング | | PHASER | | 位相決定 | | REFMAC | | 精密化 | | PDB_EXTRACT | 3 | データ抽出 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.7→18.8 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.919 / SU B: 5.337 / SU ML: 0.089 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.138 / ESU R Free: 0.139 / 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 | 0.258 | 1551 | 10 % | RANDOM |
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Rwork | 0.204 | - | - | - |
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obs | 0.209 | 15583 | 99.31 % | - |
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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: MASK |
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原子変位パラメータ | Biso mean: 26.103 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.17 Å2 | 0 Å2 | -0.05 Å2 |
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2- | - | -0.16 Å2 | 0 Å2 |
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3- | - | - | -0.04 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.7→18.8 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1199 | 0 | 0 | 103 | 1302 |
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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 | 1203 | X-RAY DIFFRACTION | r_angle_refined_deg1.492 | 1.981 | 1611 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.76 | 5 | 158 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg33.976 | 25.455 | 44 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.225 | 15 | 246 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.681 | 15 | 7 | X-RAY DIFFRACTION | r_chiral_restr0.104 | 0.2 | 200 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 833 | X-RAY DIFFRACTION | r_nbd_refined0.204 | 0.2 | 452 | X-RAY DIFFRACTION | r_nbtor_refined0.311 | 0.2 | 816 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.148 | 0.2 | 81 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.342 | 0.2 | 38 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.15 | 0.2 | 10 | X-RAY DIFFRACTION | r_mcbond_it1.205 | 1.5 | 809 | X-RAY DIFFRACTION | r_mcangle_it1.801 | 2 | 1257 | X-RAY DIFFRACTION | r_scbond_it2.85 | 3 | 425 | X-RAY DIFFRACTION | r_scangle_it4.743 | 4.5 | 354 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.7→1.744 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.266 | 116 | - |
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Rwork | 0.215 | 1019 | - |
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all | - | 1135 | - |
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obs | - | - | 99.82 % |
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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 | 1.6838 | -1.7962 | 0.9676 | 6.6214 | -4.9762 | 5.2035 | -0.0087 | 0.1562 | 0.2033 | 0.1271 | 0.2038 | 0.135 | -0.1967 | -0.1222 | -0.195 | -0.0503 | 0.0306 | -0.0075 | -0.0083 | 0.0135 | 0.0441 | -4.883 | 37.187 | 10.965 | 2 | 1.4778 | 0.5908 | -0.3998 | 2.4567 | -1.5717 | 4.8331 | 0.0175 | -0.2165 | -0.1227 | 0.0063 | -0.1122 | -0.0665 | -0.0879 | -0.0003 | 0.0947 | -0.0358 | 0.0915 | -0.0082 | 0.0502 | -0.0058 | -0.0257 | -1.227 | 18.454 | 31.706 | 3 | 1.1127 | -0.0514 | 0.1416 | 2.2457 | -2.7832 | 4.4428 | 0.0656 | -0.289 | -0.0961 | 0.0953 | -0.0926 | 0.0025 | 0.0488 | 0.227 | 0.027 | 0.0017 | 0.0863 | -0.0001 | 0.0474 | 0.0106 | 0.0025 | 0.633 | 17.11 | 31.981 | 4 | 2.1231 | -0.4121 | 0.1933 | 3.6777 | -1.5326 | 2.6721 | -0.0622 | 0.1761 | 0.0102 | 0.0762 | 0.0712 | 0.0112 | -0.0029 | 0.0695 | -0.009 | -0.0779 | 0.0491 | 0.0192 | -0.0248 | -0.0173 | 0.029 | -2.187 | 34.882 | 11.995 |
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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 | AA184 - 209 | 1 - 26 | 2 | X-RAY DIFFRACTION | 2 | AA210 - 262 | 27 - 79 | 3 | X-RAY DIFFRACTION | 3 | BB184 - 209 | 1 - 26 | 4 | X-RAY DIFFRACTION | 4 | BB210 - 264 | 27 - 81 | | | | | | | | |
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