ソフトウェア 名称 バージョン 分類 PHENIX(1.12_2829: ???)精密化 XDSデータ削減 Aimlessデータスケーリング PHENIX位相決定
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.05→48.283 Å / SU ML : 0.25 / 交差検証法 : FREE R-VALUE / σ(F) : 1.33 / 位相誤差 : 22.95 Rfactor 反射数 %反射 Rfree 0.2192 11722 4.99 % Rwork 0.1855 - - obs 0.1872 234728 98.79 %
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 : 2.05→48.283 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 24680 0 53 1641 26374
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.004 25395 X-RAY DIFFRACTION f_angle_d0.78 34572 X-RAY DIFFRACTION f_dihedral_angle_d13.694 15147 X-RAY DIFFRACTION f_chiral_restr0.078 3750 X-RAY DIFFRACTION f_plane_restr0.004 4561
LS精密化 シェル 大きな表を表示 (7 x 30) 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 (%)2.05-2.0733 0.4509 380 0.4278 7235 X-RAY DIFFRACTION 96 2.0733-2.0977 0.4091 383 0.3827 7361 X-RAY DIFFRACTION 100 2.0977-2.1233 0.2806 409 0.2614 7530 X-RAY DIFFRACTION 100 2.1233-2.1501 0.2699 383 0.2333 7489 X-RAY DIFFRACTION 100 2.1501-2.1784 0.2479 404 0.2282 7436 X-RAY DIFFRACTION 100 2.1784-2.2083 0.2806 374 0.243 7520 X-RAY DIFFRACTION 100 2.2083-2.2398 0.4236 358 0.3992 6945 X-RAY DIFFRACTION 93 2.2398-2.2733 0.5439 339 0.4814 6617 X-RAY DIFFRACTION 88 2.2733-2.3088 0.2376 403 0.2154 7400 X-RAY DIFFRACTION 100 2.3088-2.3466 0.236 390 0.202 7530 X-RAY DIFFRACTION 100 2.3466-2.3871 0.225 424 0.2008 7505 X-RAY DIFFRACTION 100 2.3871-2.4305 0.2326 381 0.1953 7461 X-RAY DIFFRACTION 100 2.4305-2.4772 0.2212 399 0.1932 7499 X-RAY DIFFRACTION 100 2.4772-2.5278 0.22 375 0.1922 7526 X-RAY DIFFRACTION 100 2.5278-2.5828 0.2407 405 0.1881 7453 X-RAY DIFFRACTION 100 2.5828-2.6428 0.2212 388 0.1904 7493 X-RAY DIFFRACTION 100 2.6428-2.7089 0.2115 384 0.1874 7456 X-RAY DIFFRACTION 99 2.7089-2.7822 0.2306 395 0.1861 7497 X-RAY DIFFRACTION 100 2.7822-2.864 0.2236 416 0.1836 7457 X-RAY DIFFRACTION 100 2.864-2.9565 0.2106 380 0.1818 7542 X-RAY DIFFRACTION 100 2.9565-3.0621 0.2136 387 0.1784 7534 X-RAY DIFFRACTION 100 3.0621-3.1847 0.2147 415 0.1736 7511 X-RAY DIFFRACTION 100 3.1847-3.3296 0.1958 380 0.1632 7517 X-RAY DIFFRACTION 100 3.3296-3.5051 0.2033 412 0.1717 7408 X-RAY DIFFRACTION 99 3.5051-3.7246 0.1802 371 0.1517 7370 X-RAY DIFFRACTION 97 3.7246-4.0121 0.1681 402 0.1376 7395 X-RAY DIFFRACTION 98 4.0121-4.4156 0.1526 389 0.1239 7535 X-RAY DIFFRACTION 99 4.4156-5.0539 0.1673 399 0.126 7516 X-RAY DIFFRACTION 99 5.0539-6.3651 0.1915 397 0.153 7536 X-RAY DIFFRACTION 99 6.3651-48.2966 0.1915 400 0.1585 7732 X-RAY DIFFRACTION 99
精密化 TLS 手法 : refined / Origin x : -2.1872 Å / Origin y : -36.8445 Å / Origin z : 236.0844 Å11 12 13 21 22 23 31 32 33 T 0.1504 Å2 0.0118 Å2 -0.0063 Å2 - 0.2108 Å2 -0.0029 Å2 - - 0.206 Å2 L 0.1063 °2 -0.0098 °2 -0.0445 °2 - 0.3995 °2 0.1174 °2 - - 0.4362 °2 S 0.0044 Å ° -0.0082 Å ° 0.005 Å ° 0.0278 Å ° 0.0245 Å ° -0.0394 Å ° 0.0465 Å ° 0.0875 Å ° 0.0065 Å °
精密化 TLSグループ Selection details : all