ソフトウェア | 名称 | バージョン | 分類 |
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XSCALE | | データスケーリング | REFMAC | 5.8.0258精密化 | PDB_EXTRACT | 3.25 | データ抽出 | XDS | | データ削減 | MOLREP | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 2Z7E 解像度: 1.84→42.26 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.952 / SU B: 5.978 / SU ML: 0.102 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.148 / ESU R Free: 0.133 / 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 | 0.2225 | 2008 | 5 % | RANDOM |
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Rwork | 0.1937 | - | - | - |
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obs | 0.2008 | 40156 | 99.82 % | - |
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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: 103.98 Å2 / Biso mean: 39.939 Å2 / Biso min: 9.43 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.01 Å2 | 0 Å2 | 0.01 Å2 |
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2- | - | 0 Å2 | 0 Å2 |
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3- | - | - | -0.01 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.84→42.26 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3497 | 0 | 8 | 187 | 3692 |
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Biso mean | - | - | 22.78 | 39.89 | - |
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残基数 | - | - | - | - | 467 |
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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_d0.012 | 0.012 | 3563 | X-RAY DIFFRACTION | r_angle_refined_deg2.135 | 1.634 | 4777 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.757 | 5 | 463 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg36.185 | 23.293 | 167 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.913 | 15 | 644 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.817 | 15 | 20 | X-RAY DIFFRACTION | r_chiral_restr0.129 | 0.2 | 478 | X-RAY DIFFRACTION | r_gen_planes_refined0.011 | 0.02 | 2658 | | | | | | | | |
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Refine LS restraints NCS | Refine-ID: X-RAY DIFFRACTION / タイプ: interatomic distance / Weight position: 0.05 Ens-ID | Dom-ID | Auth asym-ID | 数 | Rms dev position (Å) |
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1 | 1 | A2914 | 0.22 | 1 | 2 | B2914 | 0.22 | 2 | 1 | A3358 | 0.15 | 2 | 2 | C3358 | 0.15 | 3 | 1 | A2865 | 0.2 | 3 | 2 | D2865 | 0.2 | 4 | 1 | B2939 | 0.21 | 4 | 2 | C2939 | 0.21 | 5 | 1 | B3046 | 0.15 | 5 | 2 | D3046 | 0.15 | 6 | 1 | C2868 | 0.2 | 6 | 2 | D2868 | 0.2 | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.84→1.906 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2836 | 200 | - |
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Rwork | 0.2499 | 2790 | - |
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all | - | 3983 | - |
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obs | - | - | 99.97 % |
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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 | 2.4779 | -1.1962 | -2.9781 | 2.8947 | -1.9375 | 8.5236 | -0.0281 | -0.0207 | -0.4472 | 0.0598 | 0.2298 | 0.7355 | -0.0479 | -0.2366 | -0.2017 | 0.0628 | 0.0215 | -0.0467 | 0.1804 | 0.0404 | 0.2601 | -28.107 | -13.3412 | 8.8323 | 2 | 1.4853 | -0.9844 | 3.2126 | 1.4437 | -1.9143 | 7.0668 | 0.059 | 0.0756 | 0.0652 | -0.1815 | -0.1517 | -0.0253 | 0.0177 | 0.0955 | 0.0927 | 0.1837 | 0.0688 | -0.0225 | 0.2061 | 0.0542 | 0.1495 | -15.1973 | -9.8794 | -0.0265 | 3 | 1.0073 | -1.3303 | 0.6571 | 2.1495 | -1.4047 | 2.4675 | -0.0508 | 0.1098 | 0.003 | -0.0968 | -0.1489 | 0.2357 | 0.1446 | -0.0478 | 0.1997 | 0.0764 | 0.0205 | -0.1157 | 0.1704 | -0.0212 | 0.3641 | -22.5329 | -9.5855 | 3.3355 | 4 | 0.2563 | -1.2488 | -1.2728 | 6.935 | 5.2936 | 9.0915 | 0.0895 | 0.0481 | -0.0033 | -0.1035 | -0.165 | 0.4254 | -0.7675 | -0.0989 | 0.0756 | 0.2487 | 0.0387 | -0.0298 | 0.0373 | 0.0605 | 0.4387 | -23.1777 | 2.0896 | 2.1499 | 5 | 3.794 | 2.2886 | -0.9738 | 12.9293 | -2.2118 | 0.481 | -0.2851 | -0.6124 | 0.0851 | -0.4518 | 0.2785 | -0.0025 | 0.1066 | 0.0634 | 0.0066 | 0.1528 | 0.0821 | -0.0222 | 0.1751 | -0.0256 | 0.1792 | -25.7768 | -0.868 | 14.9594 | 6 | 0.3212 | -0.2726 | 1.1333 | 0.5698 | -1.2023 | 7.1937 | -0.001 | 0.1242 | 0.1849 | 0.0023 | -0.1398 | 0.069 | -0.0252 | 0.3701 | 0.1408 | 0.1705 | 0.0217 | -0.0405 | 0.1092 | 0.061 | 0.3098 | -14.6608 | -3.5579 | 4.7772 | 7 | 0.9595 | -1.018 | -1.6871 | 3.0647 | 4.7996 | 7.5313 | -0.1664 | 0.3081 | 0.2404 | 0.1493 | -0.2829 | 0.3252 | 0.2477 | -0.4654 | 0.4494 | 0.1875 | -0.0207 | -0.0316 | 0.2315 | 0.0439 | 0.2857 | -22.0066 | -26.5314 | 8.7243 | 8 | 1.3653 | -0.5717 | 2.3483 | 0.3709 | -1.2028 | 4.4123 | 0.0948 | 0.0161 | -0.0962 | -0.0645 | 0.0222 | 0.0163 | 0.2306 | -0.0191 | -0.1169 | 0.1596 | 0.0014 | -0.0454 | 0.2222 | -0.0071 | 0.1416 | -10.7462 | -38.9506 | 1.5066 | 9 | 0.0353 | -0.0504 | 0.1704 | 0.9692 | -0.4703 | 3.3829 | 0.0523 | 0.0063 | -0.0238 | -0.0105 | 0.0853 | -0.0126 | -0.1798 | -0.1916 | -0.1375 | 0.1503 | 0.0285 | -0.0238 | 0.2172 | 0.0137 | 0.1339 | -14.0057 | -29.2298 | -0.9763 | 10 | 0.4164 | 0.6176 | -0.6782 | 3.0037 | 2.6556 | 7.5402 | 0.0161 | 0.0031 | -0.0923 | -0.0418 | 0.2295 | -0.364 | -0.1229 | 0.3393 | -0.2456 | 0.0792 | 0.0064 | -0.0007 | 0.2371 | -0.0287 | 0.1924 | -5.3976 | -21.3038 | 0.8977 | 11 | 3.0838 | -2.0284 | 0.4807 | 1.3811 | -0.314 | 0.0756 | -0.0829 | -0.0763 | 0.1948 | -0.0043 | 0.0644 | -0.2076 | -0.0074 | -0.0116 | 0.0185 | 0.184 | -0.0085 | 0.0126 | 0.2061 | -0.0037 | 0.2093 | -1.1928 | -27.9348 | 11.883 | 12 | 0.1898 | -0.0015 | -0.5802 | 1.4439 | 1.945 | 7.3318 | 0.0895 | 0.0338 | -0.1252 | 0.0017 | 0.163 | -0.0361 | -0.1714 | 0.0877 | -0.2525 | 0.1177 | 0.0199 | -0.05 | 0.2263 | -0.0216 | 0.2108 | -7.154 | -35.1562 | -8.3256 | 13 | 5.3673 | -0.0569 | -0.1049 | 2.311 | -0.5281 | 1.2302 | -0.0032 | 0.1802 | -0.0535 | -0.0154 | 0.0509 | 0.0866 | 0.1474 | 0.0352 | -0.0476 | 0.1935 | -0.0234 | -0.0371 | 0.1399 | -0.0198 | 0.1465 | -11.1697 | -49.892 | 8.5412 | 14 | 0.3989 | 0.3971 | -0.2834 | 1.5201 | -1.1649 | 1.123 | 0.0816 | -0.054 | -0.1325 | 0.0984 | -0.0548 | 0.0236 | -0.0981 | -0.067 | -0.0268 | 0.1372 | -0.0164 | -0.0303 | 0.202 | 0.0061 | 0.1542 | -14.6077 | -45.6863 | 27.2796 | 15 | 2.1776 | 0.8179 | 3.5744 | 9.201 | -4.2142 | 9.3732 | 0.1615 | -0.1486 | 0.0557 | -0.2302 | -0.045 | 0.3287 | 0.5268 | -0.2608 | -0.1165 | 0.2313 | -0.0185 | 0.0117 | 0.1562 | 0.0283 | 0.1431 | -18.7842 | -61.1148 | 33.4876 | 16 | 0.1998 | 0.4868 | -0.0377 | 2.1086 | -0.9096 | 1.1732 | 0.0679 | -0.0298 | -0.0078 | -0.1263 | -0.0454 | 0.0498 | 0.0818 | -0.1418 | -0.0225 | 0.1838 | -0.0196 | -0.0506 | 0.1846 | -0.0051 | 0.1752 | -14.275 | -48.787 | 21.8827 | 17 | 5.6131 | 0.4799 | 0.1753 | 1.3612 | -3.1011 | 7.426 | -0.0246 | -0.0511 | 0.2443 | -0.2147 | -0.1712 | -0.0679 | 0.6623 | 0.4197 | 0.1958 | 0.4379 | 0.0824 | -0.0629 | 0.0339 | 0.0162 | 0.0992 | -7.7206 | -60.2114 | 27.6858 | 18 | 0.8994 | 0.7716 | -0.0612 | 0.7838 | -0.2557 | 0.3579 | 0.1264 | -0.1034 | -0.277 | 0.0499 | -0.1536 | -0.2301 | 0.0368 | 0.1305 | 0.0273 | 0.1827 | 0.0196 | -0.0646 | 0.1553 | 0.0467 | 0.2105 | -5.6972 | -51.4364 | 24.2185 | 19 | 9.0175 | -3.4185 | -1.6648 | 1.3047 | 0.5114 | 2.4692 | 0.0459 | 0.106 | -0.3972 | -0.006 | -0.0211 | 0.1572 | -0.0836 | 0.0559 | -0.0247 | 0.1648 | 0.0216 | -0.0221 | 0.1516 | 0.0019 | 0.1943 | -18.6946 | -34.4918 | 15.8459 | 20 | 0.6776 | 1.3739 | -1.1616 | 3.311 | -2.9002 | 2.5693 | -0.129 | 0.0593 | 0.2723 | 0.0147 | 0.4739 | 0.4431 | -0.0962 | -0.4373 | -0.345 | 0.2911 | 0.1641 | -0.0463 | 0.3162 | 0.0229 | 0.2615 | -24.9357 | -20.1596 | 26.1917 | 21 | 0.3204 | 0.0854 | -0.6469 | 1.8211 | -0.8851 | 1.6019 | -0.0883 | 0.0512 | 0.0178 | 0.0528 | 0.1631 | 0.1173 | 0.1051 | -0.1594 | -0.0749 | 0.1398 | 0.0182 | 0.0028 | 0.2189 | 0.0359 | 0.1841 | -22.9623 | -28.8769 | 27.1842 | 22 | 6.3989 | -1.8608 | -2.7171 | 1.3414 | 0.047 | 1.8527 | -0.3108 | -0.3556 | -0.0673 | 0.3333 | 0.1824 | -0.0975 | -0.1015 | 0.1224 | 0.1284 | 0.1872 | 0.0413 | 0.0071 | 0.2739 | -0.0369 | 0.0396 | -15.7884 | -31.8544 | 34.7475 | 23 | 0.2909 | -0.639 | 0.3735 | 1.4477 | -0.8361 | 0.4853 | -0.1714 | 0.0005 | 0.0505 | 0.4121 | 0.0843 | -0.1495 | -0.2309 | -0.0274 | 0.0871 | 0.2227 | 0.0395 | 0.01 | 0.1792 | -0.0301 | 0.1528 | -16.437 | -22.5086 | 30.8741 |
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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 | A8 - 25 | 2 | X-RAY DIFFRACTION | 2 | A26 - 50 | 3 | X-RAY DIFFRACTION | 3 | A51 - 75 | 4 | X-RAY DIFFRACTION | 4 | A76 - 91 | 5 | X-RAY DIFFRACTION | 5 | A92 - 100 | 6 | X-RAY DIFFRACTION | 6 | A101 - 125 | 7 | X-RAY DIFFRACTION | 7 | B10 - 21 | 8 | X-RAY DIFFRACTION | 8 | B22 - 46 | 9 | X-RAY DIFFRACTION | 9 | B47 - 83 | 10 | X-RAY DIFFRACTION | 10 | B84 - 97 | 11 | X-RAY DIFFRACTION | 11 | B98 - 111 | 12 | X-RAY DIFFRACTION | 12 | B112 - 126 | 13 | X-RAY DIFFRACTION | 13 | C6 - 15 | 14 | X-RAY DIFFRACTION | 14 | C16 - 49 | 15 | X-RAY DIFFRACTION | 15 | C50 - 54 | 16 | X-RAY DIFFRACTION | 16 | C55 - 79 | 17 | X-RAY DIFFRACTION | 17 | C80 - 90 | 18 | X-RAY DIFFRACTION | 18 | C91 - 125 | 19 | X-RAY DIFFRACTION | 19 | D15 - 19 | 20 | X-RAY DIFFRACTION | 20 | D20 - 45 | 21 | X-RAY DIFFRACTION | 21 | D46 - 77 | 22 | X-RAY DIFFRACTION | 22 | D78 - 95 | 23 | X-RAY DIFFRACTION | 23 | D96 - 126 | | | | | | | | | | | | | | | | | | | | | | | |
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