ソフトウェア | 名称 | バージョン | 分類 | NB |
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SCALA | | データスケーリング | | PHASER | | 位相決定 | | REFMAC | | 精密化 | | PDB_EXTRACT | 2 | データ抽出 | | MxCuBE | | データ収集 | | MOSFLM | | 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 1QH3 解像度: 1.8→53.38 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.953 / SU B: 4.535 / SU ML: 0.076 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: Isotropic / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.13 / ESU R Free: 0.115 / 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 | 0.196 | 1224 | 5.1 % | RANDOM |
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Rwork | 0.171 | - | - | - |
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all | 0.246 | 23955 | - | - |
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obs | 0.172 | 23955 | 99.65 % | - |
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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: 23.921 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.57 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.13 Å2 | 0 Å2 |
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3- | - | - | 0.44 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.8→53.38 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2176 | 0 | 16 | 111 | 2303 |
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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_d0.015 | 0.021 | 2261 | X-RAY DIFFRACTION | r_angle_refined_deg1.519 | 1.939 | 3070 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg11.759 | 5 | 284 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg33.453 | 23.883 | 103 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.019 | 15 | 344 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg19.042 | 15 | 10 | X-RAY DIFFRACTION | r_chiral_restr0.107 | 0.2 | 340 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.02 | 1744 | X-RAY DIFFRACTION | r_nbd_refined0.209 | 0.2 | 1117 | X-RAY DIFFRACTION | r_nbtor_refined0.31 | 0.2 | 1532 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.108 | 0.2 | 121 | X-RAY DIFFRACTION | r_metal_ion_refined0.048 | 0.2 | 2 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.235 | 0.2 | 35 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.205 | 0.2 | 9 | X-RAY DIFFRACTION | r_mcbond_it0.987 | 1.5 | 1454 | X-RAY DIFFRACTION | r_mcangle_it1.009 | 2 | 2277 | X-RAY DIFFRACTION | r_scbond_it2.123 | 3 | 903 | X-RAY DIFFRACTION | r_scangle_it2.954 | 4.5 | 792 | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.8→1.847 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.286 | 95 | - |
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Rwork | 0.235 | 1653 | - |
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obs | - | 1748 | 100 % |
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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 | 4.2283 | 1.0952 | 1.0751 | 2.9543 | -0.3371 | 1.8364 | -0.0334 | -0.5959 | 0.2483 | 0.5208 | -0.1064 | -0.1091 | -0.094 | -0.0014 | 0.1398 | -0.0143 | -0.0107 | 0.009 | 0.0175 | -0.0655 | -0.1039 | 21.076 | 33.741 | 61.595 | 2 | 20.657 | 9.5332 | 9.037 | 13.8456 | 4.602 | 8.7224 | 0.0688 | -1.7598 | 0.9294 | 0.6675 | -0.1972 | -0.1009 | -0.5422 | -0.2691 | 0.1284 | 0.1609 | 0.0023 | 0.1281 | 0.3084 | -0.2213 | 0.0156 | 16.169 | 37.423 | 69.35 | 3 | 4.1394 | -0.7099 | 0.0858 | 4.0378 | 0.5761 | 2.88 | -0.0918 | -0.6398 | 0.7521 | 0.4309 | 0.0235 | 0.1279 | -0.2968 | -0.2292 | 0.0683 | -0.0482 | 0.0321 | 0.0301 | -0.0145 | -0.1003 | 0.0225 | 10.673 | 36.814 | 56.562 | 4 | 11.2301 | -3.8784 | -5.1528 | 6.4694 | -0.797 | 23.2801 | -0.1246 | -1.9877 | 1.6029 | 1.3234 | 0.4403 | -1.1069 | -2.8536 | -0.6232 | -0.3157 | 0.472 | 0.1453 | -0.0786 | 0.3371 | -0.3445 | 0.4715 | 9.746 | 47.52 | 60.379 | 5 | 1.9109 | -0.1557 | 0.1191 | 2.7096 | -0.1857 | 1.3775 | 0.0859 | -0.0469 | 0.3256 | 0.043 | -0.061 | -0.091 | -0.1043 | 0.0349 | -0.0249 | -0.1315 | -0.0033 | 0.0299 | -0.1215 | -0.0077 | -0.0915 | 19.08 | 33.454 | 47.124 | 6 | 18.2321 | 6.5848 | 3.9225 | 6.4714 | 1.8219 | 4.0097 | 0.0129 | 0.8293 | -0.0397 | -0.5498 | 0.0778 | 0.0819 | -0.0467 | -0.0435 | -0.0907 | -0.0665 | 0.0629 | -0.0114 | -0.0498 | 0.0024 | -0.173 | 20.269 | 22.241 | 37.713 | 7 | 2.9391 | 0.1463 | -0.4049 | 2.8268 | 0.3433 | 1.203 | 0.0475 | -0.0743 | -0.2098 | 0.0754 | -0.039 | -0.2317 | 0.1147 | 0.0762 | -0.0085 | -0.1184 | 0.0156 | -0.028 | -0.0885 | 0.0216 | -0.1363 | 28.717 | 20.751 | 49.342 | 8 | 9.1725 | -5.8029 | -8.4258 | 7.93 | 7.0391 | 11.3985 | -0.2248 | -0.3517 | -0.3701 | 0.8242 | 0.0646 | -0.2275 | 0.5493 | 0.285 | 0.1603 | 0.0236 | 0.033 | -0.0937 | 0.0054 | 0.0986 | -0.0611 | 31.919 | 11.549 | 57.132 | 9 | 3.9987 | -0.3481 | -0.3367 | 1.9754 | 1.0663 | 4.1472 | 0.0996 | 0.2015 | -0.3884 | 0.0805 | 0.0446 | -0.0702 | 0.1779 | 0.242 | -0.1442 | -0.1189 | 0.0185 | -0.0381 | -0.1137 | 0.0108 | -0.0964 | 28.475 | 16.187 | 45.995 | 10 | 18.034 | 0.2333 | -7.0581 | 7.5054 | 4.7886 | 9.1922 | 0.1063 | 0.4526 | -1.4294 | 0.4391 | -0.3045 | 0.5928 | 0.6171 | -0.3672 | 0.1982 | -0.0211 | 0.0018 | -0.067 | -0.0546 | -0.0478 | 0.0369 | 19.059 | 9.894 | 40.489 |
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精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION / Selection: ALL / Auth asym-ID: A / Label asym-ID: A ID | Refine TLS-ID | Auth seq-ID | Label seq-ID |
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1 | 1 | 1 - 45 | 17 - 61 | 2 | 2 | 46 - 57 | 62 - 73 | 3 | 3 | 66 - 90 | 82 - 106 | 4 | 4 | 91 - 103 | 107 - 119 | 5 | 5 | 104 - 177 | 120 - 193 | 6 | 6 | 178 - 189 | 194 - 205 | 7 | 7 | 190 - 226 | 206 - 242 | 8 | 8 | 227 - 247 | 243 - 263 | 9 | 9 | 248 - 284 | 264 - 300 | 10 | 10 | 285 - 293 | 301 - 309 |
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