ソフトウェア 名称 バージョン 分類 REFMAC5.2.0005精密化 CrystalClearデータ収集 CrystalClearデータ削減 CrystalClearデータスケーリング PHASER位相決定
精密化 構造決定の手法 : 分子置換開始モデル : pdb entry 2Q20解像度 : 1.8→77.15 Å / Cor.coef. Fo :Fc : 0.963 / Cor.coef. Fo :Fc free : 0.947 / SU B : 7.168 / SU ML : 0.099 / 交差検証法 : THROUGHOUT / σ(F) : 0 / σ(I) : 0 / ESU R : 0.158 / ESU R Free : 0.13 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD / 詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor 反射数 %反射 Selection details Rfree 0.26566 594 4.1 % RANDOM Rwork 0.19296 - - - all 0.19569 14547 - - obs 0.19569 13965 99.54 % -
溶媒の処理 イオンプローブ半径 : 0.8 Å / 減衰半径 : 0.8 Å / VDWプローブ半径 : 1.2 Å / 溶媒モデル : MASK原子変位パラメータ Biso mean : 39.491 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.09 Å2 0.05 Å2 0 Å2 2- - 0.09 Å2 0 Å2 3- - - -0.14 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.8→77.15 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 905 0 0 95 1000
拘束条件 大きな表を表示 (5 x 17) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.026 0.021 938 X-RAY DIFFRACTION r_angle_refined_deg1.967 1.947 1294 X-RAY DIFFRACTION r_dihedral_angle_1_deg7.087 5 125 X-RAY DIFFRACTION r_dihedral_angle_2_deg36.554 24.878 41 X-RAY DIFFRACTION r_dihedral_angle_3_deg16.379 15 146 X-RAY DIFFRACTION r_dihedral_angle_4_deg24.057 15 3 X-RAY DIFFRACTION r_chiral_restr0.135 0.2 139 X-RAY DIFFRACTION r_gen_planes_refined0.01 0.02 755 X-RAY DIFFRACTION r_nbd_refined0.232 0.2 420 X-RAY DIFFRACTION r_nbtor_refined0.306 0.2 615 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.203 0.2 69 X-RAY DIFFRACTION r_symmetry_vdw_refined0.247 0.2 52 X-RAY DIFFRACTION r_symmetry_hbond_refined0.214 0.2 22 X-RAY DIFFRACTION r_mcbond_it2.791 1.5 614 X-RAY DIFFRACTION r_mcangle_it4.052 2 975 X-RAY DIFFRACTION r_scbond_it5.648 3 378 X-RAY DIFFRACTION r_scangle_it7.31 4.5 319
LS精密化 シェル 解像度 : 1.8→1.85 Å / Num. reflection Rwork : 994 / Total num. of bins used : 20 精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 12) 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 26.6621 7.2856 12.604 4.3282 3.5536 13.6863 -0.1295 0.6647 -1.4146 -0.4175 0.4345 -0.2431 -0.7312 0.327 -0.305 0.0411 -0.0208 -0.0398 -0.2436 -0.0076 -0.2715 -38.628 8.5748 -10.3906 2 0.5091 2.0297 0.3634 9.0037 -0.8241 5.9251 -0.0867 -1.153 0.2188 -0.5197 0.369 0.2423 -0.553 0.6001 -0.2822 0.2886 -0.0911 -0.0631 0.2011 -0.0834 -0.2167 -30.2244 21.1541 1.2399 3 32.6697 7.0186 20.2406 5.5421 7.9255 19.8892 -0.4754 -0.3693 0.9371 -0.2442 0.3649 -0.4762 -0.9625 -0.7918 0.1104 0.1896 0.0945 -0.0832 -0.3355 -0.0129 -0.0999 -42.6856 12.2818 -10.241 4 11.9201 -1.6676 18.7014 1.4674 -5.1236 34.4346 -0.03 -0.8544 -0.4118 -0.2542 0.1825 0.6579 -0.2963 -2.2044 -0.1525 -0.0124 0.0917 -0.1293 0.0457 -0.0975 -0.0192 -51.9908 8.8803 -6.5084 5 2.949 -4.4043 -0.1229 9.0122 -1.0301 8.416 -0.1875 0.2089 -0.3858 0.0538 0.1128 0.6282 -0.4476 -0.0545 0.0747 -0.1802 -0.0132 -0.0172 -0.341 0.0022 -0.2742 -39.2996 7.1242 1.9786 6 31.6251 -5.1979 9.4329 10.0719 -0.797 20.6523 0.02 -0.5076 -0.6271 0.6081 -0.0672 -0.4389 -0.019 0.9595 0.0472 -0.1643 -0.0291 -0.0476 -0.2721 0.0045 -0.2445 -33.7739 2.4768 6.6218 7 29.3084 -17.9264 18.0516 22.0201 -5.0758 14.3372 -0.3314 -0.5462 -0.5173 -0.4468 -0.3413 1.0967 -0.8907 -1.1519 0.6726 -0.0653 0.1308 0.0165 -0.1132 -0.03 -0.1831 -47.6394 10.6221 3.9022 8 19.6025 1.2033 8.644 13.2919 1.6161 46.4189 0.0484 -0.64 -0.0317 0.7051 0.1314 1.4166 -0.5958 -0.4624 -0.1798 -0.0152 0.0673 0.0751 -0.0749 -0.0841 -0.1165 -46.4675 11.9153 10.1565 9 26.1374 -0.0229 18.7991 7.7526 5.8603 17.976 -0.4593 -0.2936 0.6112 -0.8803 -0.275 0.0294 -1.3038 -0.3648 0.7344 0.0756 0.0852 -0.0857 -0.1867 -0.0872 -0.182 -41.8229 17.9228 4.7257 10 4.2003 0.5331 2.9303 3.653 1.8909 7.0159 -0.2656 -0.3894 0.1184 -0.2824 -0.0229 0.2478 -1.1221 -0.3716 0.2885 0.0259 0.0198 -0.0292 -0.2662 -0.0144 -0.3041 -39.3753 12.6613 -0.2336 11 48.8319 -5.9418 -10.1752 15.9593 5.9078 25.7022 0.6214 0.9263 -2.2308 -0.3249 -0.7309 2.2882 0.7026 -2.6987 0.1095 -0.0402 -0.0367 -0.1339 0.0199 -0.0525 0.1027 -49.5669 -0.3724 -7.7109 12 19.4554 13.7777 1.5957 18.2341 5.1167 8.8456 -0.0418 -0.9069 -0.5372 0.1359 0.3875 -1.0956 -0.9642 1.5173 -0.3458 0.0499 -0.0875 -0.041 -0.0306 -0.0291 -0.316 -30.3776 10.7099 -1.9548
精密化 TLSグループ ID Refine-ID Refine TLS-ID Auth asym-ID Label asym-ID Auth seq-ID Label seq-ID 1 X-RAY DIFFRACTION 1 AA1 - 11 1 - 11 2 X-RAY DIFFRACTION 2 AA12 - 20 12 - 20 3 X-RAY DIFFRACTION 3 AA21 - 26 21 - 26 4 X-RAY DIFFRACTION 4 AA27 - 34 27 - 34 5 X-RAY DIFFRACTION 5 AA35 - 38 35 - 38 6 X-RAY DIFFRACTION 6 AA39 - 45 39 - 45 7 X-RAY DIFFRACTION 7 AA46 - 52 46 - 52 8 X-RAY DIFFRACTION 8 AA53 - 58 53 - 58 9 X-RAY DIFFRACTION 9 AA59 - 66 59 - 66 10 X-RAY DIFFRACTION 10 AA67 - 91 67 - 91 11 X-RAY DIFFRACTION 11 AA92 - 97 92 - 97 12 X-RAY DIFFRACTION 12 AA98 - 107 98 - 107