ソフトウェア | 名称 | バージョン | 分類 |
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Aimless | 0.5.1データスケーリング | PHASER | 2.5.6位相決定 | PHENIX | 1.9 | 精密化 | PDB_EXTRACT | 3.27 | データ抽出 | XDS | | 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: 5O06 解像度: 1.751→65.149 Å / SU ML: 0.19 / 交差検証法: THROUGHOUT / σ(F): 1.34 / 位相誤差: 20.48 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2034 | 2804 | 4.87 % |
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Rwork | 0.1758 | 54754 | - |
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obs | 0.1772 | 57558 | 99.93 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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原子変位パラメータ | Biso max: 108.34 Å2 / Biso mean: 30.0864 Å2 / Biso min: 14.24 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.751→65.149 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3527 | 0 | 26 | 289 | 3842 |
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Biso mean | - | - | 36.46 | 38.52 | - |
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残基数 | - | - | - | - | 471 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.007 | 3705 | X-RAY DIFFRACTION | f_angle_d0.989 | 5051 | X-RAY DIFFRACTION | f_chiral_restr0.043 | 595 | X-RAY DIFFRACTION | f_plane_restr0.004 | 659 | X-RAY DIFFRACTION | f_dihedral_angle_d11.676 | 1338 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | % reflection obs (%) |
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1.751-1.7809 | 0.3497 | 111 | 0.267 | 2743 | 100 | 1.7809-1.8133 | 0.2959 | 109 | 0.2391 | 2735 | 100 | 1.8133-1.8482 | 0.2511 | 124 | 0.2145 | 2681 | 100 | 1.8482-1.8859 | 0.2378 | 134 | 0.2025 | 2763 | 100 | 1.8859-1.9269 | 0.2266 | 144 | 0.1945 | 2688 | 100 | 1.9269-1.9717 | 0.2289 | 121 | 0.1876 | 2720 | 100 | 1.9717-2.021 | 0.2331 | 138 | 0.174 | 2727 | 100 | 2.021-2.0757 | 0.2159 | 165 | 0.1761 | 2692 | 100 | 2.0757-2.1368 | 0.1866 | 133 | 0.1711 | 2717 | 100 | 2.1368-2.2057 | 0.1948 | 160 | 0.1688 | 2702 | 100 | 2.2057-2.2846 | 0.1947 | 144 | 0.1705 | 2727 | 100 | 2.2846-2.376 | 0.179 | 123 | 0.1695 | 2754 | 100 | 2.376-2.4842 | 0.2087 | 168 | 0.1804 | 2687 | 100 | 2.4842-2.6152 | 0.2191 | 168 | 0.191 | 2726 | 100 | 2.6152-2.779 | 0.2145 | 133 | 0.1849 | 2739 | 100 | 2.779-2.9936 | 0.2244 | 140 | 0.1793 | 2750 | 100 | 2.9936-3.2948 | 0.1992 | 152 | 0.188 | 2742 | 100 | 3.2948-3.7716 | 0.1971 | 140 | 0.1651 | 2774 | 100 | 3.7716-4.7516 | 0.1711 | 131 | 0.1416 | 2800 | 100 | 4.7516-65.149 | 0.1927 | 166 | 0.179 | 2887 | 99 |
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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 | 4.198 | 0.0554 | -0.2745 | 1.2603 | 0.3055 | 3.4862 | -0.0617 | -0.0982 | 0.0785 | -0.0127 | -0.0036 | -0.0082 | -0.0148 | -0.1446 | 0.0551 | 0.1809 | -0.0255 | 0.0193 | 0.1475 | 0.0037 | 0.163 | -8.5111 | -37.4368 | -10.8756 | 2 | 6.7226 | -4.7495 | 0.4905 | 5.6695 | 0.4082 | 3.6793 | -0.1089 | -0.1905 | -0.4464 | 0.2496 | -0.0545 | 0.3153 | 0.3411 | -0.3453 | 0.1898 | 0.2738 | -0.0748 | 0.032 | 0.2404 | 0.0152 | 0.224 | -16.4996 | -43.9189 | -9.3805 | 3 | 3.8467 | -1.2035 | -0.1805 | 3.2378 | -0.9729 | 2.4017 | -0.024 | -0.3174 | -0.3934 | -0.0254 | 0.0334 | 0.0568 | 0.2573 | -0.0014 | -0.0096 | 0.1688 | -0.0185 | 0.0051 | 0.1895 | 0.0306 | 0.1888 | -8.2533 | -40.176 | -4.6316 | 4 | 1.3067 | 0.0608 | -0.8781 | 0.8472 | -0.3777 | 3.5544 | 0.0504 | -0.1244 | 0.0464 | 0.0293 | -0.0235 | 0.161 | -0.0838 | 0.0942 | -0.0328 | 0.1629 | -0.0356 | -0.013 | 0.1814 | -0.0032 | 0.1937 | -4.9479 | -29.5467 | -8.2092 | 5 | 0.8242 | -0.8383 | -0.7626 | 2.4006 | 1.183 | 3.4202 | 0.0779 | 0.0394 | 0.069 | -0.0905 | 0.0006 | 0.0428 | -0.0737 | -0.0846 | -0.0439 | 0.148 | -0.023 | 0.0092 | 0.1782 | 0.0119 | 0.2101 | -1.588 | -22.6954 | -12.6234 | 6 | 4.3967 | 1.5731 | -1.1138 | 1.6847 | 0.7935 | 2.6539 | -0.3724 | 0.5031 | 0.2561 | -0.0119 | 0.2113 | 0.1491 | 0.1327 | -0.1536 | 0.1359 | 0.2016 | -0.016 | 0.0235 | 0.2312 | 0.0108 | 0.1877 | -12.4557 | -38.5657 | -26.2429 | 7 | 4.0589 | -0.2459 | -0.5737 | 2.131 | -0.766 | 2.8059 | 0.0177 | -0.0543 | -0.2196 | -0.037 | -0.1173 | 0.3266 | 0.5703 | -0.5469 | 0.1364 | 0.3088 | -0.0972 | 0.0547 | 0.2743 | -0.075 | 0.2724 | -18.9754 | -46.718 | -22.6197 | 8 | 2.9869 | -0.9273 | -0.2992 | 2.4726 | 0.1553 | 1.8151 | -0.036 | 0.0287 | 0.0722 | 0.0362 | -0.0055 | -0.0649 | -0.0089 | -0.114 | 0.0474 | 0.1424 | -0.016 | -0.0296 | 0.2667 | -0.0153 | 0.1714 | -15.5369 | -25.9117 | -49.2563 | 9 | 6.0319 | -1.6793 | -3.6353 | 2.4354 | 1.549 | 5.5591 | -0.108 | 0.0312 | -0.3026 | 0.1873 | -0.1101 | 0.1354 | 0.3804 | -0.2988 | 0.1605 | 0.1883 | -0.0347 | -0.0178 | 0.242 | -0.0078 | 0.1996 | -18.0271 | -32.9517 | -50.4442 | 10 | 2.3063 | -0.9821 | 0.9286 | 8.8876 | 1.4685 | 0.7823 | -0.0695 | -1.0245 | 0.0073 | 1.6748 | -0.2442 | 0.5447 | 0.2415 | -0.6224 | 0.2558 | 0.4309 | -0.063 | 0.1516 | 0.7408 | -0.0268 | 0.4191 | -30.1746 | -24.0966 | -36.973 | 11 | 5.4386 | 0.905 | -5.1282 | 2.7852 | 0.6525 | 8.6353 | -0.2354 | 0.02 | 0.6701 | 0.061 | 0.1093 | 0.5726 | -0.2825 | -0.8653 | 0.0592 | 0.1728 | 0.0354 | -0.0622 | 0.4075 | -0.0925 | 0.327 | -28.2387 | -23.0355 | -49.1677 | 12 | 2.3458 | -0.2437 | -0.4912 | 1.4741 | -1.4575 | 6.4809 | -0.0674 | 0.0255 | -0.2451 | -0.1153 | -0.0902 | 0.146 | 0.0954 | -0.2652 | 0.0992 | 0.1883 | -0.0307 | -0.0298 | 0.2667 | -0.0422 | 0.2383 | -21.9962 | -30.4501 | -51.8973 | 13 | 1.9815 | 0.5761 | 0.1813 | 2.5045 | 0.2469 | 2.3619 | 0.0378 | -0.047 | -0.1244 | 0.0588 | 0.043 | 0.0022 | 0.1638 | -0.2934 | -0.0687 | 0.1549 | -0.0066 | -0.0137 | 0.2332 | -0.0005 | 0.1579 | -14.9593 | -34.2222 | -42.5324 | 14 | 0.9636 | 1.1233 | -0.5368 | 3.7701 | -2.0417 | 3.3288 | -0.0372 | -0.0722 | 0.038 | 0.0518 | -0.0521 | -0.0103 | 0.0209 | 0.0189 | 0.1042 | 0.1226 | 0.0028 | -0.0027 | 0.1919 | 0.0081 | 0.1678 | -8.9145 | -34.6965 | -36.9492 | 15 | 4.4314 | -0.4439 | -1.5843 | 3.336 | 1.5794 | 3.1281 | -0.3411 | 0.2535 | 0.0781 | -0.0813 | 0.2651 | -0.1479 | -0.0353 | -0.1346 | 0.0932 | 0.2273 | 0.0032 | 0.0223 | 0.2046 | -0.0001 | 0.2479 | -10.3536 | -14.7647 | -44.8613 | 16 | 5.999 | -1.8047 | -0.9322 | 6.102 | 0.5451 | 1.7455 | 0.0196 | -0.5958 | 0.6621 | 0.8031 | -0.2229 | 0.1213 | -0.0349 | -0.5279 | 0.2224 | 0.2393 | 0.0638 | -0.0006 | 0.3613 | -0.1125 | 0.3215 | -22.4154 | -9.8548 | -37.1117 | 17 | 4.1791 | -0.638 | -0.9492 | 2.586 | 0.6141 | 1.7483 | -0.0631 | 0.2118 | 0.308 | -0.2322 | -0.2064 | 0.6984 | -0.5335 | -0.5648 | 0.279 | 0.2986 | 0.117 | -0.0872 | 0.4045 | -0.0406 | 0.4453 | -25.1762 | -9.8249 | -46.7346 | 18 | 3.0559 | -0.4338 | -0.5493 | 1.3198 | -0.9083 | 2.4685 | -0.018 | -0.1377 | 0.1289 | 0.096 | 0.0501 | 0.1052 | -0.4324 | -0.081 | -0.0524 | 0.3591 | 0.0609 | 0.0287 | 0.1317 | -0.0272 | 0.2102 | -7.7103 | 2.3008 | -21.0467 | 19 | 3.8894 | -1.4306 | -0.784 | 2.6006 | -1.7323 | 3.8686 | -0.1806 | -0.5177 | -0.2785 | 0.2043 | 0.2876 | 0.5431 | -0.4859 | -1.0167 | -0.211 | 0.3605 | 0.1861 | 0.0961 | 0.3785 | 0.0641 | 0.3481 | -19.4101 | -0.6011 | -14.0382 | 20 | 1.5274 | -0.1195 | 0.0497 | 1.8373 | -0.077 | 2.0986 | 0.0831 | -0.0451 | 0.1492 | 0.1042 | -0.0597 | 0.2273 | -0.4101 | -0.2546 | -0.0064 | 0.3662 | 0.0715 | 0.0413 | 0.1872 | 0.002 | 0.2434 | -11.8533 | 2.0337 | -26.0779 | 21 | 1.7861 | 0.2139 | 1.2512 | 1.0088 | 0.6062 | 2.7427 | -0.0287 | -0.0481 | -0.1522 | 0.0562 | 0.0287 | 0.0639 | -0.1608 | -0.095 | -0.0317 | 0.2513 | 0.0483 | 0.0111 | 0.1936 | 0.0023 | 0.2195 | -8.2147 | -6.2935 | -34.5972 | 22 | 3.5072 | -1.0194 | -0.5903 | 2.7826 | -1.2823 | 4.111 | -0.1207 | 0.0154 | -0.1205 | 0.3211 | 0.1278 | 0.2348 | -0.0968 | -0.2823 | -0.007 | 0.2369 | 0.0366 | 0.0318 | 0.1992 | 0.0075 | 0.2216 | -7.968 | -11.7527 | -9.2091 | 23 | 5.4045 | 1.7495 | -0.1685 | 6.7426 | -1.7502 | 3.8341 | 0.0914 | -0.8245 | -0.3409 | 0.8577 | -0.1488 | 0.2471 | -0.9263 | -0.4543 | -0.1532 | 0.6357 | 0.1893 | 0.1986 | 0.4197 | 0.0244 | 0.3375 | -16.9816 | -5.7613 | -2.6262 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 1 through 46 )A1 - 46 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 47 through 57 )A47 - 57 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 58 through 72 )A58 - 72 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 73 through 94 )A73 - 94 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 95 through 117 )A95 - 117 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 118 through 136 )A118 - 136 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 137 through 157 )A137 - 157 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 1 through 27 )B1 - 27 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 28 through 36 )B28 - 36 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 37 through 46 )B37 - 46 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 47 through 57 )B47 - 57 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 58 through 72 )B58 - 72 | 13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 73 through 94 )B | | | | | | | | | | | | | | | | | | | | | | | | | |
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