ソフトウェア 名称 バージョン 分類 PHENIX1.14_3260精密化 HKL-3000データスケーリング HKL-3000データ削減 PHENIX位相決定
精密化 構造決定の手法 : 分子置換 / 解像度 : 3→29.737 Å / SU ML : 0.43 / 交差検証法 : FREE R-VALUE / σ(F) : 1.33 / 位相誤差 : 31.7 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.2708 1031 4.99 % Rwork 0.2568 - - obs 0.2575 20672 95.89 %
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精密化ステップ サイクル : LAST / 解像度 : 3→29.737 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 6000 0 0 0 6000
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.002 6096 X-RAY DIFFRACTION f_angle_d0.408 8245 X-RAY DIFFRACTION f_dihedral_angle_d1.723 3681 X-RAY DIFFRACTION f_chiral_restr0.034 926 X-RAY DIFFRACTION f_plane_restr0.003 1059
LS精密化 シェル 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)3-3.158 0.3608 136 0.3858 2651 X-RAY DIFFRACTION 92 3.158-3.3556 0.3627 145 0.3583 2777 X-RAY DIFFRACTION 97 3.3556-3.6143 0.3457 149 0.3205 2870 X-RAY DIFFRACTION 98 3.6143-3.9772 0.2879 147 0.2965 2785 X-RAY DIFFRACTION 95 3.9772-4.551 0.2851 142 0.2502 2764 X-RAY DIFFRACTION 94 4.551-5.7271 0.2804 154 0.24 2866 X-RAY DIFFRACTION 98 5.7271-29.737 0.2044 158 0.1967 2928 X-RAY DIFFRACTION 98
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 11) 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 1.7577 0.6115 1.1934 3.9042 4.4596 5.4395 0.0717 0.0768 -0.3487 0.9615 0.361 -0.4335 1.2828 0.4323 -0.4337 0.7206 0.0996 -0.1244 0.687 -0.0202 0.7217 -1.7506 -4.4367 28.7848 2 1.7194 1.7086 1.7628 4.2332 3.9346 4.438 -0.0035 0.2493 -0.4237 -0.2288 0.2522 -0.2754 0.1671 0.4159 -0.2331 0.6356 0.1568 -0.0984 0.6686 -0.1176 0.7294 -5.7876 -5.1177 18.628 3 1.5642 0.3261 -0.808 0.5635 -0.354 4.7341 -0.0825 0.269 -0.4326 0.1849 -0.0258 -0.0512 0.3315 -0.2067 0.1196 0.7776 -0.0364 0.0485 0.4832 -0.0499 0.5407 -42.1672 17.243 62.7991 4 3.8725 -0.5119 -2.921 4.6333 0.8962 5.541 -0.2357 -0.2559 -0.1776 0.2912 0.0401 -0.3299 0.8924 0.1035 0.2308 0.5837 0.0232 0.0653 0.4876 0.1458 0.5689 -41.885 11.3154 82.6444 5 3.7096 -0.2879 -1.612 0.5721 0.2964 6.7565 -0.1558 -0.0846 0.0014 0.2678 -0.2538 -0.3331 -0.1164 0.7012 0.4037 0.6863 -0.0841 -0.058 0.5149 0.0064 0.7356 -38.9531 23.6996 77.1445 6 2.2479 0.4136 2.7695 1.0814 0.4951 4.8738 -0.2344 -0.4645 0.4696 -0.101 -0.1813 0.0282 -0.4574 -0.7508 0.4729 0.7571 0.0826 -0.0341 0.6185 -0.0541 0.5519 -19.4704 21.4415 23.729 7 4.8758 -0.4722 0.0512 4.5812 -1.2017 8.3337 -0.6149 0.2433 0.2767 -0.0864 0.2219 0.5485 -1.1318 -0.913 -0.1118 0.8483 -0.0461 -0.1079 0.6495 0.2574 0.7013 -26.3832 22.8138 -8.6341 8 2.585 -0.0869 2.3266 0.956 -1.6842 5.8031 -0.2794 0.4107 0.1631 0.0165 -0.1147 -0.4082 -0.5259 0.4275 0.3575 0.5531 0.021 -0.0263 0.7325 0.0517 0.6904 -16.1628 22.477 9.9169 9 2.0884 -0.7305 -1.8771 2.9575 2.2934 2.5991 0.1487 -0.183 0.2053 -0.2735 1.162 -1.3007 -0.2349 1.1717 -0.9239 0.5036 -0.0615 0.0522 0.791 -0.1764 0.7186 -23.9869 36.7884 58.1383 10 3.517 -1.0348 -0.0255 5.3621 1.5771 2.8795 0.7668 0.6047 0.9713 -1.423 -0.2974 -0.5954 -1.9428 0.0913 -0.3219 1.0847 -0.0242 0.2959 0.7481 0.0056 0.8281 -25.1076 51.007 57.1954 11 1.4429 -2.103 -2.1177 3.2117 3.8541 6.3223 -0.2211 -0.0988 0.1734 0.4653 -0.1334 0.3715 -0.0061 0.1877 0.2944 0.4834 -0.1053 0.0922 0.7921 -0.1583 0.7452 -28.5788 42.9843 69.2042
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 124 through 242 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 243 through 319 )3 X-RAY DIFFRACTION 3 chain 'B' and (resid 124 through 179 )4 X-RAY DIFFRACTION 4 chain 'B' and (resid 180 through 261 )5 X-RAY DIFFRACTION 5 chain 'B' and (resid 262 through 319 )6 X-RAY DIFFRACTION 6 chain 'C' and (resid 124 through 179 )7 X-RAY DIFFRACTION 7 chain 'C' and (resid 180 through 204 )8 X-RAY DIFFRACTION 8 chain 'C' and (resid 205 through 319 )9 X-RAY DIFFRACTION 9 chain 'D' and (resid 124 through 190 )10 X-RAY DIFFRACTION 10 chain 'D' and (resid 191 through 249 )11 X-RAY DIFFRACTION 11 chain 'D' and (resid 250 through 319 )