ソフトウェア 名称 バージョン 分類 PHENIX(1.11.1_2575: ???)精密化 xia2データ削減 Aimlessデータスケーリング PHASER位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 5AF1解像度 : 1.71→53.4 Å / SU ML : 0.15 / 交差検証法 : FREE R-VALUE / σ(F) : 1.98 / 位相誤差 : 17.51 Rfactor 反射数 %反射 Rfree 0.1909 3666 5.18 % Rwork 0.1714 - - obs 0.1725 70757 99.92 %
溶媒の処理 減衰半径 : 0.9 Å / VDWプローブ半径 : 1.11 Å精密化ステップ サイクル : LAST / 解像度 : 1.71→53.4 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3486 0 0 196 3682
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.012 3660 X-RAY DIFFRACTION f_angle_d1.113 5012 X-RAY DIFFRACTION f_dihedral_angle_d2.755 2756 X-RAY DIFFRACTION f_chiral_restr0.075 551 X-RAY DIFFRACTION f_plane_restr0.008 621
LS精密化 シェル 大きな表を表示 (7 x 26) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.71-1.7325 0.2567 160 0.2319 2580 X-RAY DIFFRACTION 100 1.7325-1.7562 0.2678 150 0.217 2585 X-RAY DIFFRACTION 100 1.7562-1.7813 0.221 129 0.2049 2582 X-RAY DIFFRACTION 100 1.7813-1.8079 0.2154 130 0.1867 2590 X-RAY DIFFRACTION 100 1.8079-1.8362 0.1808 120 0.1775 2600 X-RAY DIFFRACTION 100 1.8362-1.8663 0.2128 145 0.1734 2597 X-RAY DIFFRACTION 100 1.8663-1.8985 0.2174 138 0.1698 2547 X-RAY DIFFRACTION 100 1.8985-1.933 0.1877 130 0.1717 2589 X-RAY DIFFRACTION 100 1.933-1.9702 0.1933 155 0.1625 2593 X-RAY DIFFRACTION 100 1.9702-2.0104 0.1919 171 0.1628 2540 X-RAY DIFFRACTION 100 2.0104-2.0541 0.1771 143 0.1615 2573 X-RAY DIFFRACTION 100 2.0541-2.1019 0.1976 118 0.159 2604 X-RAY DIFFRACTION 100 2.1019-2.1544 0.1843 167 0.1559 2545 X-RAY DIFFRACTION 100 2.1544-2.2127 0.1781 160 0.15 2548 X-RAY DIFFRACTION 100 2.2127-2.2778 0.1812 126 0.1525 2630 X-RAY DIFFRACTION 100 2.2778-2.3513 0.1937 135 0.1551 2562 X-RAY DIFFRACTION 100 2.3513-2.4354 0.1826 139 0.1603 2610 X-RAY DIFFRACTION 100 2.4354-2.5329 0.1692 110 0.1624 2585 X-RAY DIFFRACTION 100 2.5329-2.6482 0.1968 141 0.1613 2578 X-RAY DIFFRACTION 100 2.6482-2.7878 0.1977 142 0.1682 2604 X-RAY DIFFRACTION 100 2.7878-2.9624 0.2141 142 0.1674 2581 X-RAY DIFFRACTION 100 2.9624-3.1911 0.2023 148 0.168 2550 X-RAY DIFFRACTION 100 3.1911-3.5122 0.173 138 0.1664 2621 X-RAY DIFFRACTION 100 3.5122-4.0203 0.1751 140 0.172 2568 X-RAY DIFFRACTION 100 4.0203-5.0645 0.1746 144 0.174 2579 X-RAY DIFFRACTION 100 5.0645-53.4294 0.2104 145 0.1977 2550 X-RAY DIFFRACTION 99
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 6) 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 1.6306 -0.9008 0.3536 1.2837 -0.4449 1.0544 -0.13 0.5238 0.4027 -0.6327 0.074 -0.164 -0.2312 0.0879 -0.0233 0.4689 -0.0244 0.0302 0.3596 0.1228 0.289 -48.6144 48.6548 -44.5308 2 0.9895 0.0062 0.4583 0.8881 0.015 0.9337 -0.0065 0.0647 0.2026 -0.0195 0.0221 -0.1466 -0.2285 0.2816 -0.0041 0.1965 -0.0595 0.0211 0.2124 -0.0072 0.2427 -38.0255 44.2191 -19.7413 3 0.6888 0.408 0.1312 1.1412 0.5427 0.7858 0.0579 -0.2247 0.0465 0.3019 0.0769 -0.261 -0.013 0.3161 -0.0277 0.2401 -0.044 -0.0922 0.4256 -0.0468 0.2744 -27.6754 36.9335 -1.2037 4 0.9412 0.0472 0.0531 0.9045 0.0793 0.2349 0.027 -0.1017 -0.0846 0.0811 -0.0009 -0.1852 0.1076 0.2287 -0.025 0.1851 0.0356 -0.0225 0.2677 -0.0177 0.2499 -33.7419 23.6486 -14.3964 5 0.9884 0.1776 0.1053 0.9611 -0.0339 0.8715 0.0724 0.045 -0.0414 -0.0294 0.0307 -0.4409 0.0121 0.4635 -0.0754 0.1752 -0.0245 0.0103 0.4003 -0.041 0.3298 -23.6706 34.2809 -20.5662 6 2.2916 0.3369 1.1429 0.6067 -0.3718 1.0973 0.2028 -1.0131 0.2857 0.5376 -0.0552 -0.1392 -0.3065 -0.1209 -0.0992 0.676 -0.1469 -0.0221 0.6897 -0.214 0.4609 -40.7004 51.9218 9.043
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 1 through 24 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 25 through 183 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 184 through 221 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 222 through 330 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 331 through 408 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 409 through 455 )