ソフトウェア 名称 バージョン 分類 NB PHENIX1.8.2_1309精密化 Show PDB_EXTRACT3.11 データ抽出 Show MAR345dtbデータ収集 HKL-2000データ削減 HKL-2000データスケーリング AMoRE位相決定
精密化 構造決定の手法 : 分子置換 / 解像度 : 2.107→32.295 Å / Occupancy max : 1 / Occupancy min : 1 / SU ML : 0.22 / σ(F) : 1.34 / 位相誤差 : 23.79 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.2443 699 5.06 % Rwork 0.1936 - - obs 0.196 13324 96.06 %
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 : 44.4949 Å2 精密化ステップ サイクル : LAST / 解像度 : 2.107→32.295 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1788 0 0 191 1979
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.004 1834 X-RAY DIFFRACTION f_angle_d0.835 2461 X-RAY DIFFRACTION f_dihedral_angle_d11.521 656 X-RAY DIFFRACTION f_chiral_restr0.059 265 X-RAY DIFFRACTION f_plane_restr0.004 322
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 (%)2.1068-2.2695 0.3015 148 0.2334 2619 X-RAY DIFFRACTION 98 2.2695-2.4978 0.2589 143 0.2116 2617 X-RAY DIFFRACTION 98 2.4978-2.859 0.2663 147 0.2096 2648 X-RAY DIFFRACTION 98 2.859-3.6013 0.2352 130 0.1886 2636 X-RAY DIFFRACTION 96 3.6013-32.2993 0.2277 131 0.181 2604 X-RAY DIFFRACTION 90
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 10) 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 5.4889 -0.3346 2.8744 2.3899 -0.2697 5.0948 0.7914 -0.1376 0.4852 -0.353 -0.4844 0.4812 0.939 -1.0533 -0.209 0.3421 0.0131 0.0143 0.338 0.0357 0.222 23.4165 -24.18 -11.7293 2 3.2395 0.0655 -1.1666 1.7983 -0.744 4.6825 0.4466 -0.0919 1.1351 0.8974 0.0896 -0.5673 -0.4868 -0.7916 -0.2623 0.6134 -0.0386 0.0837 0.2004 0.0359 0.4056 27.9771 -18.3979 -4.8324 3 1.4996 -0.94 0.1265 1.454 0.9011 2.3185 0.6125 0.7497 1.2976 -0.7207 0.1281 -0.7156 -1.2971 0.2702 0.296 0.726 0.0927 0.3389 0.4187 0.2663 0.6919 32.5677 -12.2961 -16.5684 4 2.0201 -0.3547 -0.4854 1.259 0.2795 2.6392 0.4765 0.6973 0.041 -1.0082 -0.1644 0.5029 0.5582 -0.8818 -0.2095 0.5036 0.0175 -0.042 0.5747 0.0584 0.3384 19.361 -16.544 -25.53 5 3.9008 -2.4019 -1.7549 3.4679 -0.5858 3.0384 0.2991 0.9381 0.0988 -0.3516 -0.1347 -0.0407 0.0774 -0.0022 -0.0423 0.3893 0.0524 0.0535 0.2974 0.131 0.2719 24.359 -27.887 -19.519 6 0.025 -0.0653 0.0984 0.1527 0.4327 1.078 0.753 0.6047 0.9154 -0.7364 0.4705 -0.44 -1.8554 0.6918 -0.1039 1.1164 -0.1035 0.423 0.292 0.1492 0.9633 36.058 -14.261 -6.163 7 2.8633 -1.1066 -0.5823 4.9604 -1.2445 2.1722 -0.2345 -0.0362 -0.4637 -0.3135 0.1003 -0.5161 0.6177 0.0188 0.1517 0.3906 0.0163 0.0636 0.209 -0.0166 0.3347 14.5764 -5.8625 -2.8476 8 2.7646 -0.2898 -0.0154 4.1683 1.4385 5.5531 -0.123 0.3507 0.0826 -0.9758 0.1084 -0.5631 0.1694 0.0584 -0.0204 0.4249 -0.0003 0.114 0.2594 0.0168 0.295 14.8829 8.4474 -7.6532 9 2.1942 0.1929 -0.4569 4.0865 1.3617 1.3928 -0.3071 -0.0163 -0.1807 -0.3368 0.1723 -0.1165 0.5816 -0.3301 0.0848 0.3139 -0.0016 0.04 0.1697 -0.0253 0.2425 10.819 5.802 -5.834 10 0.343 0.5262 -0.7498 0.6719 -0.74 1.7203 -0.9647 -0.028 -0.1238 -0.4505 -0.3014 -0.7644 0.464 0.2774 0.6618 0.814 0.1345 0.2302 0.3515 0.0108 1.0409 14.765 -12.59 5.244
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 1:13)2 X-RAY DIFFRACTION 2 (CHAIN A AND RESID 15:21)3 X-RAY DIFFRACTION 3 (CHAIN A AND RESID 22:52)4 X-RAY DIFFRACTION 4 (CHAIN A AND RESID 53:71)5 X-RAY DIFFRACTION 5 (CHAIN A AND RESID 72:107)6 X-RAY DIFFRACTION 6 (CHAIN A AND RESID 108:121)7 X-RAY DIFFRACTION 7 (CHAIN B AND RESID 1:53)8 X-RAY DIFFRACTION 8 (CHAIN B AND RESID 57:79)9 X-RAY DIFFRACTION 9 (CHAIN B AND RESID 80:107)10 X-RAY DIFFRACTION 10 (CHAIN B AND RESID 108:121)