ソフトウェア 名称 バージョン 分類 PHENIX1.19rc7_4070精密化 HKL-20002.3.1データスケーリング PDB_EXTRACT3.27 データ抽出 HKL-20002.3.1データ削減 PHENIX1.8.2_1309位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 4FWX解像度 : 1.47→20.49 Å / SU ML : 0.2046 / 交差検証法 : FREE R-VALUE / σ(F) : 1.35 / 位相誤差 : 26.8457 立体化学のターゲット値 : GeoStd + Monomer Library + CDL v1.2Rfactor 反射数 %反射 Rfree 0.234 2289 4.74 % Rwork 0.2011 45993 - obs 0.2026 48282 98.84 %
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 mean : 27.79 Å2 精密化ステップ サイクル : LAST / 解像度 : 1.47→20.49 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1218 0 43 145 1406
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.0151 1389 X-RAY DIFFRACTION f_angle_d1.9213 1887 X-RAY DIFFRACTION f_chiral_restr0.1038 192 X-RAY DIFFRACTION f_plane_restr0.0105 236 X-RAY DIFFRACTION f_dihedral_angle_d22.4621 195
LS精密化 シェル 大きな表を表示 (7 x 16) 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 (%)1.47-1.5 0.3973 127 0.3182 2519 X-RAY DIFFRACTION 86.53 1.5-1.54 0.3309 140 0.29 2901 X-RAY DIFFRACTION 99.97 1.54-1.57 0.252 147 0.2696 2895 X-RAY DIFFRACTION 100 1.57-1.62 0.2617 145 0.2635 2921 X-RAY DIFFRACTION 100 1.62-1.66 0.2606 145 0.2437 2927 X-RAY DIFFRACTION 99.93 1.66-1.72 0.2892 143 0.242 2906 X-RAY DIFFRACTION 100 1.72-1.78 0.2642 151 0.2467 2915 X-RAY DIFFRACTION 100 1.78-1.85 0.3295 146 0.2458 2895 X-RAY DIFFRACTION 100 1.85-1.93 0.2869 129 0.2416 2912 X-RAY DIFFRACTION 99.93 1.93-2.04 0.2673 165 0.219 2875 X-RAY DIFFRACTION 99.84 2.04-2.16 0.2599 135 0.207 2913 X-RAY DIFFRACTION 99.61 2.16-2.33 0.233 145 0.2048 2896 X-RAY DIFFRACTION 99.31 2.33-2.57 0.2234 146 0.2002 2866 X-RAY DIFFRACTION 99.34 2.57-2.94 0.2039 134 0.2036 2906 X-RAY DIFFRACTION 99.44 2.94-3.69 0.2246 141 0.1836 2891 X-RAY DIFFRACTION 99.05 3.7-20.49 0.193 150 0.1567 2855 X-RAY DIFFRACTION 98.52
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 3.00137360969 -0.394606173872 -0.350449000353 1.65568729687 -0.844962035701 1.8986880046 -0.127385138174 0.282520387016 -0.0874427694985 -0.0611020177141 0.069556328306 0.128220787844 0.0146555377375 -0.0777910306057 0.0586254403418 0.164323604024 -0.0308433567258 -0.00866861893693 0.132153833778 -0.0154409533121 0.155762776271 -0.800319279152 2.89934556779 -5.09948338334 2 6.0321364681 -1.55527375739 1.20304376604 1.55219190238 -0.794983430466 2.31968663039 0.00118195607778 0.212083657456 -0.621645454691 -0.00859454185508 0.03586595487 0.23305339347 0.371327545021 -0.0976301890364 -0.0491903128302 0.211646231094 -0.0119285815386 0.0372675868583 0.144450392872 -0.0208253063444 0.242386229329 -8.71464269051 -4.49015448886 0.208935962435 3 3.0114862896 0.187547933661 -0.0864235942838 1.78307515214 -0.325452804252 2.93566496513 -0.139566163396 0.0829105208174 -0.136264842329 0.0952581293971 0.0325417207157 -0.0910487145841 -0.0743521904409 0.0883973055577 0.101245159452 0.172357128236 0.0153951507767 -0.0249045474274 0.160310418269 0.00771794320802 0.205523119763 5.22495307183 0.409120807117 -0.199020373401 4 2.46579342371 3.74750171421 -0.768556267418 5.70712453255 -1.18371883306 0.259000980833 -0.351485874553 0.0940868999694 0.10905595287 0.205642025635 -0.124288103699 0.450133437935 0.445025137682 -0.288099190443 0.366403403794 0.449705833893 0.0136225239951 0.0204909104543 0.747592914824 -0.163438519327 0.364130106162 -4.77702277075 7.64148793992 -18.1245924752 5 3.64839581105 -1.42635212289 -0.715769508537 6.5082640992 -0.67195102694 1.69943460694 0.317922618668 0.764369158299 -0.0653697798602 -0.875250213724 -0.339633773901 0.103913989458 0.268831548289 -0.365854434965 -0.0200700804363 0.323235890862 0.00299106923823 0.0138176841269 0.706195992541 -0.213451478936 0.317786435989 -3.06841303592 -2.39977500536 -18.6034288454 6 2.56553836944 -1.49930790222 -2.11953904268 2.94187380684 1.0807242212 2.9029900626 0.186743344403 0.266082439707 -0.054191515887 -0.690061519942 -0.471073293819 0.550667442882 -0.0176097137462 -1.37798653195 0.171569154335 0.366581432927 0.179275480843 -0.089133101804 0.617048351811 -0.0467598616013 0.282934753848 3.34897746289 6.69377976822 -22.790069027
精密化 TLSグループ Refine-ID : X-RAY DIFFRACTION / Auth asym-ID : A / Label asym-ID : A
ID Refine TLS-ID Selection details Auth seq-ID Label seq-ID 1 1 chain 'A' and (resid 52 through 124 )52 - 124 52 - 124 2 2 chain 'A' and (resid 125 through 153 )125 - 153 125 - 153 3 3 chain 'A' and (resid 1 through 35 )1 - 35 1 - 35 4 4 chain 'A' and (resid 42 through 45 )42 - 45 42 - 45 5 5 chain 'A' and (resid 36 through 41 )36 - 41 36 - 41 6 6 chain 'A' and (resid 46 through 51 )46 - 51 46 - 51