ソフトウェア 名称 バージョン 分類 PHENIXdev_2846精密化 Aimless0.5.27データスケーリング PDB_EXTRACT3.22 データ抽出 XDSデータ削減 PHASER位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 2J0O解像度 : 2.05→34.371 Å / SU ML : 0.24 / 交差検証法 : FREE R-VALUE / σ(F) : 1.34 / 位相誤差 : 25.43 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.2463 1356 4.77 % Rwork 0.2099 27059 - obs 0.2117 28415 99.91 %
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 max : 194.82 Å2 / Biso mean : 62.941 Å2 / Biso min : 23.99 Å2 精密化ステップ サイクル : final / 解像度 : 2.05→34.371 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2690 0 0 68 2758 Biso mean - - - 49.86 - 残基数 - - - - 368
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.002 2728 X-RAY DIFFRACTION f_angle_d0.457 3705 X-RAY DIFFRACTION f_chiral_restr0.036 437 X-RAY DIFFRACTION f_plane_restr0.002 479 X-RAY DIFFRACTION f_dihedral_angle_d11.377 1629
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION / Rfactor Rfree error : 0 / Total num. of bins used : 10 / % reflection obs : 100 %
解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all 2.05-2.1233 0.3486 151 0.2859 2673 2824 2.1233-2.2083 0.2701 122 0.2603 2656 2778 2.2083-2.3087 0.2404 124 0.2444 2685 2809 2.3087-2.4304 0.2835 130 0.228 2698 2828 2.4304-2.5827 0.272 150 0.2281 2643 2793 2.5827-2.782 0.252 111 0.2261 2728 2839 2.782-3.0618 0.2888 130 0.2228 2697 2827 3.0618-3.5045 0.245 144 0.2027 2702 2846 3.5045-4.4138 0.1994 161 0.1827 2718 2879 4.4138-34.3757 0.2509 133 0.1993 2859 2992
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 0.1872 -0.0658 -0.2904 0.3658 0.0296 0.2279 -0.1358 -0.2427 -0.0356 0.0347 -0.1322 0.1931 -0.1761 -0.0063 -0.4339 0.613 0.1401 -0.0577 0.6845 -0.2121 0.3014 -10.5319 6.2985 -6.4541 2 0.934 -0.3291 0.082 0.6202 -0.2124 0.5502 -0.0238 -0.0127 0.0671 0.0287 -0.003 -0.192 -0.0758 -0.1209 -0 0.2834 -0.0353 -0.0204 0.2508 -0.0011 0.2823 2.0243 -3.7483 -28.5622 3 0.2462 0.0414 0.1858 0.2145 -0.1364 0.245 -0.3901 -0.1235 -0.0753 0.2121 -0.326 0.152 0.1664 -0.131 -0.0105 0.376 -0.1045 0.0437 0.3939 -0.0063 0.4378 -13.0553 -37.8903 -30.3725 4 0.0084 -0.0128 -0.0123 0.0069 0.0092 0.0125 -0.1658 -0.0928 -0.4728 0.0989 -0.1851 0.2844 0.0244 0.1028 -0.0005 0.4284 -0.1046 0.0159 0.4711 0.011 0.3601 -5.4557 -23.6673 -20.9276 5 0.0211 0.0293 -0.0538 -0.0056 0.0133 0.1345 -0.0391 -0.0924 -0.7398 -0.0817 -0.3348 -0.853 -0.0805 0.0788 -0.0092 0.3561 -0.0685 0.0023 0.298 0.0822 0.6986 -1.3386 -38.0021 -34.5515 6 0.0093 0.0826 -0.0867 0.0349 -0.0161 -0.0459 0.0875 -0.1189 0.1285 -0.1839 -0.16 -0.0994 -0.1585 0.0711 -0.0001 0.2875 -0.0259 -0.015 0.3333 -0.0265 0.3503 -5.6224 -23.9276 -34.4255 7 0.3085 0.1049 0.0749 0.2344 -0.1048 0.0623 -0.0187 0.0507 0.0135 0.0901 0.0115 0.2173 -0.6177 -0.1255 -0.0007 0.3077 -0.0148 -0.0073 0.374 -0.0005 0.2668 -11.7909 -28.9943 -34.23 8 0.1647 0.0973 -0.056 -0.0042 -0.0564 0.0441 -0.2595 0.0243 -0.3013 -0.1048 -0.1086 -0.3297 -0.1214 0.1696 -0.0019 0.2992 -0.0582 0.0353 0.296 -0.0014 0.3236 -7.3217 -37.9335 -37.4278 9 0.0103 0.0178 0.0309 0.0335 0.0113 0.0144 0.2419 -0.2146 -0.5395 0.2618 -0.4737 -0.0682 0.04 -0.1747 -0 0.3677 -0.0623 -0.0935 0.277 -0.0003 0.3774 2.0267 -22.8328 -31.3311 10 0.017 -0.0308 -0.1653 0.6242 0.1351 0.4479 0.0132 -0.1593 -0.4808 0.1043 -0.234 -0.8732 0.0805 -0.2132 -0.0609 0.3041 -0.0979 -0.0119 0.3023 0.0576 0.5408 -3.4878 -38.4948 -32.3806
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 42 through 149 )A42 - 149 2 X-RAY DIFFRACTION 2 chain 'A' and (resid 150 through 320 )A150 - 320 3 X-RAY DIFFRACTION 3 chain 'B' and (resid 2 through 25 )B2 - 25 4 X-RAY DIFFRACTION 4 chain 'B' and (resid 26 through 33 )B26 - 33 5 X-RAY DIFFRACTION 5 chain 'B' and (resid 34 through 45 )B34 - 45 6 X-RAY DIFFRACTION 6 chain 'B' and (resid 46 through 60 )B46 - 60 7 X-RAY DIFFRACTION 7 chain 'B' and (resid 61 through 83 )B61 - 83 8 X-RAY DIFFRACTION 8 chain 'B' and (resid 84 through 99 )B84 - 99 9 X-RAY DIFFRACTION 9 chain 'B' and (resid 100 through 108 )B100 - 108 10 X-RAY DIFFRACTION 10 chain 'B' and (resid 109 through 126 )B109 - 126