ソフトウェア 名称 バージョン 分類 DNAデータ収集 MOLREP位相決定 PHENIX(phenix.refine: 1.6_289)精密化 MOSFLMデータ削減 SCALAデータスケーリング
精密化 構造決定の手法 : 分子置換開始モデル : protein co-ordinates from entry 3FHD解像度 : 2.5→63.087 Å / Occupancy max : 1 / Occupancy min : 0 / FOM work R set : 0.7901 / SU ML : 0.39 / Isotropic thermal model : Isotropic / 交差検証法 : THROUGHOUT / σ(F) : 0.66 / 位相誤差 : 27.19 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Selection details Rfree 0.2635 1158 5.13 % Random Rwork 0.2065 - - - obs 0.2093 22579 97.7 % - all - 22693 - -
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 / Bsol : 61.777 Å2 / ksol : 0.332 e/Å3 原子変位パラメータ Biso max : 349.47 Å2 / Biso mean : 65.9427 Å2 / Biso min : 19.26 Å2 Baniso -1 Baniso -2 Baniso -3 1- -3.191 Å2 -0 Å2 0 Å2 2- - -17.518 Å2 -0 Å2 3- - - 20.7091 Å2
Refine analyze Luzzati coordinate error obs : 0.38 Å精密化ステップ サイクル : LAST / 解像度 : 2.5→63.087 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3471 772 5 125 4373
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.004 4432 X-RAY DIFFRACTION f_angle_d0.76 6182 X-RAY DIFFRACTION f_chiral_restr0.045 686 X-RAY DIFFRACTION f_plane_restr0.003 658 X-RAY DIFFRACTION f_dihedral_angle_d21.132 1594
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 8
解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)2.5001-2.6139 0.3379 146 0.2716 2655 2801 99 2.6139-2.7517 0.3191 155 0.2496 2612 2767 98 2.7517-2.9241 0.3276 145 0.2242 2674 2819 99 2.9241-3.1498 0.3168 136 0.2148 2665 2801 99 3.1498-3.4668 0.244 128 0.1889 2708 2836 98 3.4668-3.9684 0.2247 137 0.1779 2687 2824 98 3.9684-4.9994 0.1971 156 0.1628 2683 2839 97 4.9994-63.1069 0.2796 155 0.2035 2737 2892 94
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 16) 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 0.3397 -0.3124 -0.6027 2.1568 0.2507 1.853 -0.3106 -0.4965 0.1498 0.6142 -0.288 -1.0329 0.2116 0.8978 -0.0738 0.3441 -0.0748 0.0228 0.5767 0.0189 0.839 21.8958 -3.3525 -16.5227 2 0.4565 -0.0841 0.4519 1.4253 -0.3418 0.768 -0.049 -0.0044 -0.3594 0.2676 0.119 -0.2563 0.2015 0.0229 0 0.2761 -0.0229 -0.0181 0.2499 -0.0541 0.2975 8.5342 -16.1409 -14.5618 3 0.1792 -0.4408 0.6356 0.4024 -0.357 -0.2322 0.0869 -0.032 -0.1819 -0.0226 0.1554 -0.4028 -0.1167 0.1481 0.0001 0.3871 -0.0594 0.0215 0.3281 -0.042 0.4189 2.6729 4.727 -18.3232 4 0.2349 -0.0927 -0.1058 0.4798 -0.362 0.1159 -0.1909 0.0431 -0.2139 0.6298 0.2526 0.165 0.3434 0.1436 0.0001 0.3761 0.0028 0.0926 0.2617 0.019 0.1801 -3.7091 3.7933 -5.8476 5 0.815 0.6018 0.6557 1.0467 0.7647 0.7207 -0.1524 0.1221 0.158 -0.0087 -0.019 0.5531 -0.181 0.0957 0 0.2198 0.0173 0.0675 0.162 0.0221 0.318 -12.6964 22.2681 -15.3526 6 0.6121 0.5954 -0.8842 0.6801 -1.3952 2.8684 0.185 0.251 0.5315 0.0566 0.4223 0.7251 -0.2903 -0.4773 0.5239 0.3677 0.012 -0.0869 0.486 0.0303 0.7227 -24.6125 20.6511 -27.4382 7 0.54 -0.8049 0.6695 1.018 -0.4165 0.4539 -0.1265 -0.2021 -0.2965 0.2805 0.3494 0.6449 0.1238 -0.0161 0.0137 0.1867 -0.0297 0.0953 0.2748 0.0397 0.3945 -14.4999 12.2324 -13.2631 8 0.3091 -0.3311 0.723 0.2362 -0.3798 0.769 -0.0836 -0.0303 0.0179 0.403 -0.0734 0.0621 -0.005 0.0799 -0.0001 0.3561 0.0215 0.058 0.2885 -0.0071 0.2751 -3.3297 21.6675 -7.6108 9 0.1148 0.0384 0.2029 0.3549 -0.3221 0.4648 0.1259 -0.3789 -0.4573 -0.5604 0.0155 0.7271 0.3873 0.1693 -0.0082 0.3423 -0.0736 -0.1419 0.3451 -0.0513 0.5781 -11.8523 -5.4802 -23.666 10 0.0443 -0.0062 0.0397 0.0578 0.0993 0.0535 0.8334 0.5484 -0.6356 -0.0915 -0.3908 0.8749 0.1874 0.0644 0.0002 0.6984 0.0669 0.0279 0.4003 -0.1646 0.5536 -0.2277 -15.3932 -29.3226 11 0.0221 0.0315 0.0258 0.0335 -0.0328 -0.005 -0.6069 0.2047 0.0825 0.5988 -0.2884 0.7176 -0.3958 0.3745 0.0004 0.4141 -0.0998 -0.1454 0.2847 0.2057 0.5511 0.5335 17.807 -23.15 12 0.7254 0.2738 -0.5359 0.4087 -0.0737 1.3642 0.0844 0.9897 -0.4923 0.0924 0.664 0.9775 -0.8257 0.8906 0.1043 0.6766 0.0143 -0.4135 1.0769 0.1546 0.6125 -7.0446 19.308 -39.3139 13 0.0259 0.1803 0.0927 0.7382 -0.0603 0.1148 0.6097 0.8347 -1.0085 0.8085 -0.8119 0.8692 -1.38 -0.1569 0.0596 0.9195 0.3276 -0.6342 1.4153 0.263 1.0745 -28.9733 21.9154 -52.5552 14 0.0346 0.0277 -0.0506 0.0636 0.0002 0.0701 0.3251 0.4517 -0.2612 0.6812 0.2012 0.2176 -1.1601 -0.361 0.0001 1.063 0.3089 -0.8607 1.6089 0.3936 2.1498 -34.1794 18.8849 -54.1929 15 -0.0097 -0.0089 -0.0236 0.0591 0.0724 0.1462 -0.0341 0.9927 -0.5697 0.3155 -0.0686 -0.2484 -0.1889 0.9804 0.1834 0.4624 -0.0418 -0.4173 0.9064 0.2445 0.5268 -14.8704 19.7837 -41.0301 16 -0.0224 0.0237 -0.0163 0.0195 0.0134 0.0015 0.4314 0.5722 -0.5841 -0.384 -0.2465 -0.5117 -0.3436 0.1312 -0.0001 0.3786 -0.1834 0.0225 1.9889 -0.0417 0.9683 5.5831 18.6253 -31.4488
精密化 TLSグループ 大きな表を表示 (6 x 16) 大きな表を隠す ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 (chain A and resid 4:34)A4 - 34 2 X-RAY DIFFRACTION 2 (chain A and resid 35:127)A35 - 127 3 X-RAY DIFFRACTION 3 (chain A and resid 128:189)A128 - 189 4 X-RAY DIFFRACTION 4 (chain A and resid 190:224)A190 - 224 5 X-RAY DIFFRACTION 5 (chain A and resid 225:307)A225 - 307 6 X-RAY DIFFRACTION 6 (chain A and resid 308:322)A308 - 322 7 X-RAY DIFFRACTION 7 (chain A and resid 323:390)A323 - 390 8 X-RAY DIFFRACTION 8 (chain A and resid 391:443)A391 - 443 9 X-RAY DIFFRACTION 9 (chain A and resid 444:461)A444 - 461 10 X-RAY DIFFRACTION 10 (chain A and resid 462:481)A462 - 481 11 X-RAY DIFFRACTION 11 (chain C and resid 1:4)C1 - 4 12 X-RAY DIFFRACTION 12 (chain C and resid 5:12)C5 - 12 13 X-RAY DIFFRACTION 13 (chain C and resid 13:20)C13 - 20 14 X-RAY DIFFRACTION 14 (chain D and resid 21:26)D21 - 26 15 X-RAY DIFFRACTION 15 (chain D and