ソフトウェア 名称 バージョン 分類 PHENIX1.17.1_3660精密化 PDB_EXTRACT3.27 データ抽出 HKL-2000データ削減 HKL-2000データスケーリング PHENIX位相決定
精密化 構造決定の手法 : 多波長異常分散 / 解像度 : 1.91→32.1 Å / SU ML : 0.18 / 交差検証法 : THROUGHOUT / σ(F) : 1.35 / 位相誤差 : 21.26 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.2117 1999 7.95 % Rwork 0.169 23148 - obs 0.1723 25147 99.41 %
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原子変位パラメータ Biso max : 103.31 Å2 / Biso mean : 36.106 Å2 / Biso min : 13 Å2 精密化ステップ サイクル : final / 解像度 : 1.91→32.1 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2500 0 2 160 2662 Biso mean - - 26.11 42.19 - 残基数 - - - - 312
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION / Rfactor Rfree error : 0 / Total num. of bins used : 14
解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)1.91-1.95 0.2441 133 0.1916 1496 1629 92 1.95-2.01 0.2596 136 0.1821 1638 1774 100 2.01-2.07 0.2323 149 0.1813 1631 1780 100 2.07-2.13 0.237 132 0.1723 1639 1771 100 2.13-2.21 0.213 150 0.1685 1640 1790 100 2.21-2.3 0.2328 129 0.162 1653 1782 100 2.3-2.4 0.2158 145 0.1602 1644 1789 100 2.4-2.53 0.1872 146 0.1583 1648 1794 100 2.53-2.69 0.224 144 0.1628 1659 1803 100 2.69-2.89 0.2178 145 0.1689 1655 1800 100 2.89-3.18 0.2225 148 0.179 1664 1812 100 3.18-3.64 0.2172 143 0.1607 1680 1823 100 3.64-4.59 0.1696 152 0.155 1709 1861 100 4.59-32.1 0.2194 147 0.1846 1792 1939 100
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 14) 大きな表を隠す 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)1 3.8231 -1.4098 0.7811 0.6314 -0.4384 2.971 -0.0295 -0.2276 0.0427 0.0992 0.0835 -0.0017 0.1899 -0.0507 0.0209 0.1718 -0.0036 -0.017 0.1548 -0.0121 0.156 24.5018 38.3131 69.3168 2 1.0793 0.6503 -0.4802 0.9452 0.2839 1.6813 0.2525 -0.0539 0.4415 -0.0533 0.0123 -0.2298 -0.092 0.2702 0.0035 0.1959 -0.0032 0.0102 0.209 -0.0354 0.1816 29.3996 42.9341 57.7433 3 0.7477 0.5488 -0.5239 0.6961 -0.2017 0.482 0.1995 0.4747 -0.1668 -0.2029 0.4036 -0.1277 0.778 0.2491 0.0154 0.4522 0.1557 -0.0615 0.4842 -0.0848 0.4201 37.767 29.5029 46.8111 4 0.8577 0.5564 -0.182 0.8449 0.232 0.2865 0.1006 0.4941 -0.5776 -0.137 -0.0235 0.1768 0.6821 -0.3284 0.0086 0.3706 0.0245 -0.0577 0.2633 -0.0834 0.2918 28.5048 27.3786 47.6977 5 2.1403 0.6608 0.1701 2.1009 -0.4496 2.1125 0.0547 0.1619 -0.2526 -0.0288 -0.0456 0.0778 0.5532 -0.2573 -0.0343 0.264 -0.0204 -0.0267 0.2276 -0.0151 0.2193 17.7047 31.8299 55.7125 6 5.2811 -0.9344 -0.8455 1.3427 0.5741 1.8445 0.398 0.3877 0.2971 -0.3174 -0.042 -0.1011 -0.1346 -0.0146 0.1396 0.1923 0.0371 0.0033 0.2049 -0.0419 0.1612 26.6571 38.8077 50.4894 7 1.7584 -0.7569 -0.2708 2.1388 0.8036 2.3803 0.2079 0.2184 0.1371 -0.0715 0.0697 0.1698 -0.0549 -0.7796 0.0452 0.2114 -0.02 -0.0176 0.2186 -0.0055 0.1683 16.9718 35.2273 53.6266 8 2.9882 1.3917 1.0497 1.0531 -0.4337 2.7522 -0.007 0.1024 0.0627 -0.1617 -0.0534 -0.0913 -0.0762 0.2006 -0.0003 0.1754 0.0109 -0.0158 0.1625 -0.0087 0.1768 38.3589 39.0547 67.7984 9 1.1797 -0.4479 -0.148 0.7505 0.5334 1.2952 0.342 -0.6164 0.2589 0.3079 -0.2809 0.2053 -0.084 -0.1972 -0.0023 0.2064 -0.0373 -0.0144 0.2578 0.0074 0.2017 32.9533 39.4931 79.9669 10 0.8763 -0.6851 -0.2831 0.8508 -0.0831 0.9036 -0.0318 -0.3251 -0.1172 0.2386 -0.2752 -0.1993 0.4507 0.1507 -0.0042 0.3171 -0.0177 -0.0467 0.4107 0.0682 0.4614 31.8014 22.5821 86.9613 11 0.6008 0.0319 -0.5693 0.5722 -0.2415 0.5865 0.3516 -1.1885 -0.9898 0.5265 0.0198 -0.6848 0.0602 -0.1337 0.0082 0.4936 0.0238 -0.1592 0.7565 0.0949 0.6716 44.7036 23.0956 87.425 12 1.4926 -0.2936 0.7768 1.3053 0.0655 1.0589 0.1355 0.0502 -0.4211 -0.1334 -0.1448 -0.5737 0.1641 0.4313 0.0129 0.2161 0.0202 -0.0272 0.3121 0.0177 0.3356 46.1747 33.5786 74.6789 13 3.8441 2.1108 -1.5949 1.455 -1.2541 1.0888 0.2689 -0.4499 0.0485 0.3779 -0.0726 0.0593 -0.3092 -0.008 0.0712 0.2195 -0.0438 -0.0152 0.2628 0.0657 0.248 33.1634 33.4788 84.9389 14 1.5008 1.0415 0.6809 2.6121 -0.903 1.313 0.3689 -0.4467 -0.2137 0.205 -0.401 -0.2294 -0.5033 0.3476 0.0096 0.2422 -0.0598 -0.1018 0.3874 0.0642 0.2844 44.1415 33.3666 84.2948
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 2 through 26 )A2 - 26 2 X-RAY DIFFRACTION 2 chain 'A' and (resid 27 through 47 )A27 - 47 3 X-RAY DIFFRACTION 3 chain 'A' and (resid 48 through 61 )A48 - 61 4 X-RAY DIFFRACTION 4 chain 'A' and (resid 62 through 77 )A62 - 77 5 X-RAY DIFFRACTION 5 chain 'A' and (resid 78 through 117 )A78 - 117 6 X-RAY DIFFRACTION 6 chain 'A' and (resid 118 through 141 )A118 - 141 7 X-RAY DIFFRACTION 7 chain 'A' and (resid 142 through 157 )A142 - 157 8 X-RAY DIFFRACTION 8 chain 'B' and (resid 2 through 26 )B2 - 26 9 X-RAY DIFFRACTION 9 chain 'B' and (resid 27 through 48 )B27 - 48 10 X-RAY DIFFRACTION 10 chain 'B' and (resid 49 through 77 )B49 - 77 11 X-RAY DIFFRACTION 11 chain 'B' and (resid 78 through 91 )B78 - 91 12 X-RAY DIFFRACTION 12 chain 'B' and (resid 92 through 117 )B92 - 117 13 X-RAY DIFFRACTION 13 chain 'B' and (resid 118 through 131 )B