ソフトウェア 名称 バージョン 分類 PHENIX1.19rc7_4070精密化 HKL-20002.3.8データスケーリング PDB_EXTRACT3.25 データ抽出 HKL-20002.3.8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 : 4FWZ解像度 : 1.71→34.83 Å / SU ML : 0.1868 / 交差検証法 : FREE R-VALUE / σ(F) : 1.36 / 位相誤差 : 22.4452 立体化学のターゲット値 : GeoStd + Monomer Library + CDL v1.2Rfactor 反射数 %反射 Rfree 0.2098 3144 10.03 % Rwork 0.1662 28215 - obs 0.1706 31359 99.07 %
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 : 32.61 Å2 精密化ステップ サイクル : LAST / 解像度 : 1.71→34.83 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1198 0 66 127 1391
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.0045 1341 X-RAY DIFFRACTION f_angle_d0.7721 1824 X-RAY DIFFRACTION f_chiral_restr0.0417 187 X-RAY DIFFRACTION f_plane_restr0.0038 223 X-RAY DIFFRACTION f_dihedral_angle_d29.6224 193
LS精密化 シェル 大きな表を表示 (7 x 22) 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 (%)1.71-1.73 0.3313 127 0.2709 1044 X-RAY DIFFRACTION 83.29 1.73-1.76 0.2925 158 0.2851 1278 X-RAY DIFFRACTION 97.75 1.76-1.79 0.3041 140 0.2561 1318 X-RAY DIFFRACTION 99.66 1.79-1.83 0.2695 144 0.2459 1260 X-RAY DIFFRACTION 99.57 1.83-1.86 0.2728 160 0.2134 1329 X-RAY DIFFRACTION 100 1.86-1.9 0.2477 129 0.2138 1283 X-RAY DIFFRACTION 99.93 1.9-1.94 0.2371 125 0.2253 1320 X-RAY DIFFRACTION 99.93 1.94-1.99 0.2336 160 0.193 1292 X-RAY DIFFRACTION 100 1.99-2.04 0.2423 134 0.1764 1275 X-RAY DIFFRACTION 100 2.04-2.09 0.1898 143 0.1691 1302 X-RAY DIFFRACTION 100 2.09-2.15 0.2058 131 0.1691 1268 X-RAY DIFFRACTION 99.86 2.15-2.22 0.2068 142 0.1697 1335 X-RAY DIFFRACTION 100 2.22-2.3 0.2101 144 0.1691 1278 X-RAY DIFFRACTION 99.93 2.3-2.39 0.2194 142 0.17 1285 X-RAY DIFFRACTION 100 2.39-2.5 0.1761 144 0.1569 1284 X-RAY DIFFRACTION 100 2.5-2.63 0.2497 156 0.165 1298 X-RAY DIFFRACTION 100 2.63-2.8 0.2157 139 0.1694 1296 X-RAY DIFFRACTION 100 2.8-3.01 0.2074 148 0.1692 1293 X-RAY DIFFRACTION 100 3.01-3.32 0.195 152 0.1644 1306 X-RAY DIFFRACTION 99.93 3.32-3.8 0.2048 138 0.138 1279 X-RAY DIFFRACTION 100 3.8-4.78 0.2055 149 0.1326 1294 X-RAY DIFFRACTION 99.65 4.78-34.83 0.1635 139 0.1629 1298 X-RAY DIFFRACTION 100
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 5) 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 2.55375733953 -1.32315875455 0.207168787876 3.13438974339 -1.47535084518 3.9584639795 -0.101060897872 -0.151217649374 -0.0300381655437 0.445519001167 0.10399972422 0.125782635752 -0.226456439777 -0.0122815978958 -0.000448916188326 0.215200018304 -0.0366427801539 -0.013286516507 0.149109193403 -0.0390890640257 0.158265606967 7.58054295916 2.21733453568 23.8767108654 2 8.8733931399 1.39241726246 -1.01126335414 4.68364918828 -1.35087660537 1.53082829472 -0.0233249440204 0.308153170576 0.320838443643 -0.365822455955 0.0418110379099 0.436640965023 -0.247888576047 -0.132138655142 -0.0346281769835 0.308230716497 0.0232066866972 -0.0802708471417 0.255964058639 0.0304832654056 0.255735259095 0.46168056784 9.7152236602 6.31465757678 3 3.14822242724 -1.37221949905 0.913855186723 3.87189131614 -0.549325902113 2.70541304092 -0.0351003798021 0.0595985742086 -0.196830957253 -0.0107038489681 0.0644486056998 0.160584108696 0.161214826985 0.0203476754788 -0.0380042544658 0.190531365927 -0.0477362258453 -0.0119253913176 0.134613455935 -0.00680111154469 0.187314826018 7.81734517752 -5.68790245473 13.3048496769 4 5.13891407695 -1.76483994229 -4.28891892455 4.26985066088 2.20435663774 3.87753380776 0.0933601635107 -0.0344078065741 0.120181215636 0.277550532934 -0.00930874248494 -0.145013755558 -0.413961534654 -0.0429625735954 -0.129974398598 0.194829312682 -0.00836749987657 -0.0204190740568 0.128063329839 0.00513459522935 0.170024820105 10.9142765041 7.67025983909 20.5589924914 5 4.24935572951 -0.310703064988 1.18523807385 4.00136711369 0.374238123736 5.54816359108 0.062052050455 0.376361381176 -0.268209321728 -0.124610374991 -0.00101033733259 -0.140231824778 0.150508360313 0.31477767722 -0.0227111452914 0.157871418856 8.72757024767E-5 0.027672601942 0.128549720506 0.0185690633647 0.206567397788 15.2800497259 -2.59750236994 13.8259983656
精密化 TLSグループ Refine-ID : X-RAY DIFFRACTION / Auth asym-ID : A
ID Refine TLS-ID Selection details Label asym-ID Auth seq-ID Label seq-ID 1 1 chain 'A' and (resid 1 through 35 )A1 - 35 1 - 35 2 2 chain 'A' and (resid 36 through 58 )A36 - 58 36 - 58 3 3 chain 'A' and (resid 59 through 100 )A59 - 100 59 - 100 4 4 chain 'A' and (resid 101 through 124 )A101 - 124 101 - 124 5 5 chain 'A' and (resid 125 through 152 )A - F 125 - 152 125