ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5 | 精密化 | CNS | | 精密化 | HKL-2000 | | データ収集 | HKL-2000 | | データ削減 | SCALEPACK | | データスケーリング | CNS | | 位相決定 |
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精密化 | 解像度: 2.1→20 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.946 / Occupancy max: 1 / Occupancy min: 0 / SU B: 8.536 / SU ML: 0.105 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.196 / ESU R Free: 0.166 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: U VALUES : WITH TLS ADDED
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.198 | 5188 | 6.9 % | RANDOM |
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Rwork | 0.1529 | 70183 | - | - |
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obs | 0.1562 | 75371 | 91.79 % | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso max: 96.05 Å2 / Biso mean: 32.2849 Å2 / Biso min: 10 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.91 Å2 | 0 Å2 | -0.76 Å2 |
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2- | - | -1.51 Å2 | 0 Å2 |
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3- | - | - | -0.9 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.27 Å | 0.21 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.21 Å | 0.15 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.1→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 9188 | 0 | 82 | 755 | 10025 |
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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_d0.009 | 0.022 | 9434 | X-RAY DIFFRACTION | r_angle_refined_deg1.178 | 1.992 | 12740 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.65 | 5 | 1174 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg38.346 | 25.103 | 439 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.904 | 15 | 1661 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg12.81 | 15 | 46 | X-RAY DIFFRACTION | r_chiral_restr0.077 | 0.2 | 1384 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.021 | 7150 | X-RAY DIFFRACTION | r_mcbond_it0.337 | 1.5 | 5832 | X-RAY DIFFRACTION | r_mcangle_it0.666 | 2 | 9383 | X-RAY DIFFRACTION | r_scbond_it1.343 | 3 | 3602 | X-RAY DIFFRACTION | r_scangle_it2.282 | 4.5 | 3354 | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.1→2.154 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.259 | 231 | - |
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Rwork | 0.179 | 4037 | - |
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all | - | 4268 | - |
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obs | - | - | 71.05 % |
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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 | 2.059 | -0.3464 | -0.1759 | 1.8771 | 0.3955 | 1.5107 | -0.0513 | 0.3378 | -0.0113 | -0.3416 | 0.0375 | 0.0975 | 0.0047 | 0.0386 | 0.0139 | 0.1466 | -0.0065 | -0.0121 | 0.0678 | 0.0114 | 0.036 | 2.2157 | 5.6152 | -14.648 | 2 | 3.2042 | -0.0639 | 2.5539 | 0.2238 | -0.338 | 2.9409 | 0.1819 | 0.0497 | -0.1262 | 0.0226 | -0.0874 | -0.1566 | 0.06 | 0.4449 | -0.0945 | 0.1448 | -0.0257 | -0.0054 | 0.2044 | -0.0409 | 0.2006 | 20.7842 | 18.1613 | 7.0021 | 3 | 3.1333 | -0.936 | 1.1846 | 4.9162 | -2.9804 | 5.1854 | 0.1494 | -0.2561 | -0.1296 | 0.1596 | -0.0779 | 0.0605 | 0.0858 | 0.0177 | -0.0715 | 0.1034 | -0.0405 | -0.0322 | 0.174 | -0.0437 | 0.1027 | 18.6176 | 15.4953 | 16.9426 | 4 | 1.2537 | -0.128 | -0.3999 | 1.7803 | 0.2795 | 1.1493 | -0.0046 | -0.0375 | 0.0337 | -0.0143 | 0.0042 | 0.1659 | -0.0026 | -0.0634 | 0.0004 | 0.0658 | -0.0014 | -0.0123 | 0.0228 | 0.0044 | 0.0381 | -2.0755 | 8.9112 | -2.5976 | 5 | 2.6821 | -0.8294 | 2.7163 | 1.932 | -0.9476 | 5.6181 | -0.0398 | 0.1138 | 0.1177 | -0.1094 | 0.0002 | 0.2732 | -0.0614 | -0.2652 | 0.0396 | 0.04 | -0.0059 | 0.0173 | 0.0565 | 0.0121 | 0.1189 | -27.6347 | -0.5279 | 46.1497 | 6 | 1.3476 | 1.172 | -0.0584 | 3.3504 | -0.0874 | 1.5113 | -0.0393 | 0.1666 | -0.0648 | -0.0388 | 0.1032 | 0.3467 | 0.08 | -0.2263 | -0.064 | 0.0273 | 0.0023 | -0.0134 | 0.0809 | 0.0127 | 0.1476 | -30.3238 | -4.988 | 46.2167 | 7 | 5.2022 | -1.7073 | -0.8889 | 1.9556 | 0.6503 | 2.5715 | 0.081 | 0.4112 | 0.0003 | -0.0603 | -0.1129 | 0.016 | 0.0575 | 0.0109 | 0.032 | 0.0955 | -0.0144 | -0.0045 | 0.112 | 0.0211 | 0.0598 | -1.5116 | 4.1302 | 29.6289 | 8 | 1.137 | 0.14 | 0.3465 | 1.8348 | 0.0107 | 1.5749 | 0.0016 | -0.017 | -0.0047 | 0.0298 | 0.0364 | 0.0872 | 0.0023 | 0.0003 | -0.038 | 0.012 | 0.0005 | 0.0277 | 0.0011 | 0.0016 | 0.0651 | -20.4403 | -3.7863 | 52.6762 | 9 | 1.3415 | -0.3586 | 1.3051 | 1.9678 | -1.3139 | 3.4907 | 0.0775 | 0.0585 | -0.0341 | -0.0029 | -0.1561 | -0.2604 | 0.2567 | 0.7983 | 0.0786 | 0.0763 | 0.1033 | -0.0024 | 0.4094 | 0.0447 | 0.1697 | 24.8759 | -7.6533 | 62.3379 | 10 | 6.9216 | 3.2721 | -2.2176 | 3.2173 | -2.3436 | 5.1735 | 0.1738 | -1.1598 | -0.1347 | 0.1029 | -0.4494 | -0.6219 | -0.1418 | 1.3545 | 0.2757 | 0.193 | 0.009 | 0.0271 | 0.5951 | -0.024 | 0.2333 | 1.4566 | -0.8949 | 85.4359 | 11 | 4.8254 | 1.007 | -1.4493 | 4.8149 | -0.8671 | 6.4752 | -0.1207 | -0.3056 | -0.1261 | -0.1201 | 0.01 | -0.1932 | 0.1396 | 0.5592 | 0.1106 | 0.0654 | 0.0681 | 0.0203 | 0.1434 | -0.0201 | 0.0631 | -4.6198 | -3.4025 | 78.3883 | 12 | 1.259 | -0.5571 | 1.0963 | 1.7087 | -0.9694 | 3.7018 | 0.0767 | 0.0637 | -0.0161 | -0.1103 | -0.0611 | -0.024 | 0.2844 | 0.4789 | -0.0156 | 0.0588 | 0.0694 | 0.0113 | 0.2196 | 0.0043 | 0.121 | 16.0287 | -5.2935 | 56.4214 |
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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 | A2 - 79 | 2 | X-RAY DIFFRACTION | 2 | A80 - 158 | 3 | X-RAY DIFFRACTION | 3 | A159 - 215 | 4 | X-RAY DIFFRACTION | 4 | A216 - 392 | 5 | X-RAY DIFFRACTION | 5 | B2 - 31 | 6 | X-RAY DIFFRACTION | 6 | B32 - 100 | 7 | X-RAY DIFFRACTION | 7 | B101 - 216 | 8 | X-RAY DIFFRACTION | 8 | B217 - 393 | 9 | X-RAY DIFFRACTION | 9 | C3 - 98 | 10 | X-RAY DIFFRACTION | 10 | C99 - 140 | 11 | X-RAY DIFFRACTION | 11 | C141 - 215 | 12 | X-RAY DIFFRACTION | 12 | C216 - 392 | | | | | | | | | | | | |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | protein_rep.param&_1_TOPOLOGY_INFILE_1X-RAY DIFFRACTION | 2 | water_rep.param&_1_TOPOLOGY_INFILE_2X-RAY DIFFRACTION | 3 | ion.param&_1_TOPOLOGY_INFILE_3X-RAY DIFFRACTION | 4 | ligands.par&_1_TOPOLOGY_INFILE_4X-RAY DIFFRACTION | 5 | | &_1_TOPOLOGY_INFILE_5 | | | | | | | | |
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