ソフトウェア 名称 バージョン 分類 HKL-3000データスケーリング REFMAC5.8.0267精密化 PDB_EXTRACT3.25 データ抽出 HKL-3000データ削減 MOLREP位相決定 Cootモデル構築
精密化 構造決定の手法 : 分子置換開始モデル : 6EDD解像度 : 2→32.17 Å / Cor.coef. Fo :Fc : 0.931 / Cor.coef. Fo :Fc free : 0.889 / SU B : 10.129 / SU ML : 0.156 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.066 / ESU R Free : 0.046 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD詳細 : U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor 反射数 %反射 Selection details Rfree 0.2452 1070 5.2 % RANDOM Rwork 0.1998 - - - obs 0.2021 19513 87.07 % -
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 max : 142.09 Å2 / Biso mean : 31.369 Å2 / Biso min : 12.81 Å2 Baniso -1 Baniso -2 Baniso -3 1- -10.94 Å2 -3.53 Å2 -4.78 Å2 2- - 0.03 Å2 2.15 Å2 3- - - 10.91 Å2
精密化ステップ サイクル : final / 解像度 : 2→32.17 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3025 0 112 174 3311 Biso mean - - 29.78 33.33 - 残基数 - - - - 379
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.006 0.013 3252 X-RAY DIFFRACTION r_bond_other_d0.018 0.017 2938 X-RAY DIFFRACTION r_angle_refined_deg1.248 1.658 4436 X-RAY DIFFRACTION r_angle_other_deg1.49 1.575 6711 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.531 5 383 X-RAY DIFFRACTION r_dihedral_angle_2_deg22.559 18.756 209 X-RAY DIFFRACTION r_dihedral_angle_3_deg12.76 15 459 X-RAY DIFFRACTION r_dihedral_angle_4_deg12.918 15 43 X-RAY DIFFRACTION r_chiral_restr0.06 0.2 393 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.02 3690 X-RAY DIFFRACTION r_gen_planes_other0.005 0.02 842
Refine LS restraints NCS Ens-ID : 1 / 数 : 6123 / Refine-ID : X-RAY DIFFRACTION / タイプ : interatomic distance / Rms dev position : 0.05 Å / Weight position : 0.05
LS精密化 シェル 解像度 : 2.001→2.053 Å / Rfactor Rfree error : 0 / 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 30) 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 13.1197 -1.745 -7.4191 1.5415 1.7241 14.344 -0.2602 -0.5353 -0.4433 0.1546 -0.0307 0.4256 0.4563 -1.0219 0.2909 0.2268 0.0135 0.0445 0.2202 0.008 0.1722 2.815 -0.924 8.35 2 5.2108 1.3803 1.27 4.2138 -0.6777 17.0499 0.0217 -0.078 -0.1677 -0.1476 -0.0219 0.0438 0.8142 0.0905 0.0002 0.1133 0.0258 0.0468 0.0705 -0.0249 0.1129 8.07 -2.484 14.868 3 7.4281 5.1643 0.4177 4.1145 0.9192 0.7942 0.1288 0.0189 -0.48 0.14 -0.0279 -0.3773 0.0287 -0.0181 -0.1009 0.223 0.0254 0.0407 0.1996 0.0427 0.1707 20.264 1.366 19.74 4 2.7233 0.6626 -4.6486 4.2004 -1.9281 8.1064 0.0858 -0.2271 -0.0603 -0.0617 -0.2259 -0.1073 -0.0771 0.3993 0.1401 0.2311 -0.0195 0.0364 0.3053 0.0044 0.1552 23.309 11.479 21.324 5 25.3195 -9.6733 6.8034 4.2333 -4.3151 7.6147 0.3272 -0.0502 -0.0669 -0.0367 -0.131 0.0485 0.0824 0.3821 -0.1961 0.322 -0.0585 -0.0148 0.2117 -0.0073 0.1971 14.389 3.83 26.889 6 16.1144 -3.8939 0.2435 11.008 -4.4391 10.787 -0.2652 -0.4484 0.1719 0.4882 0.1013 -0.0914 -0.0672 0.0284 0.1639 0.1034 0.0091 0.0525 0.0882 -0.0384 0.0647 1.798 6.826 22.094 7 4.4391 -5.4974 -4.1471 10.0556 4.5351 6.1753 -0.0318 0.2735 0.1076 0.0733 -0.0206 -0.2183 0.3035 -0.0654 0.0524 0.1349 -0.0091 0.0643 0.1076 -0.0022 0.0448 8.783 0.068 10.942 8 0.8653 -1.0498 -0.0324 5.8957 0.9442 0.5911 -0.0667 -0.1277 0.0871 0.3323 0.1086 0.1423 -0.0418 0.0213 -0.0418 0.1628 -0.0051 0.072 0.1265 -0.0339 0.0584 7.941 13.715 16.679 9 9.6093 -6.969 0.3561 5.7705 -0.2002 1.2857 -0.1465 -0.2654 -0.0272 0.2939 0.0137 -0.0322 0.0647 0.0903 0.1328 0.1614 -0.0232 0.0629 0.1088 -0.0015 0.0957 13.362 10.112 12.432 10 5.9302 -2.3546 -0.5206 1.2809 0.0797 1.1151 0.1069 0.1298 -0.1974 -0.1563 -0.1002 0.2096 -0.041 -0.1229 -0.0066 0.1609 0.0276 0.0418 0.0901 -0.0226 0.1272 6.969 8.237 5.217 11 3.4741 -1.5184 -0.034 5.1554 1.4723 1.2311 0.1382 0.2766 0.2682 0.0266 0.0485 -0.357 -0.0396 0.1548 -0.1868 0.1759 0.0234 0.0792 0.0879 0.0013 0.0737 16.488 18.529 10.511 12 2.1048 -0.3663 0.6089 1.9856 0.5807 4.1634 0.0095 -0.0826 0.0417 0.0377 0.0258 0.0827 -0.2722 0.1581 -0.0353 0.1453 0.0173 0.0967 0.0551 -0.0138 0.0988 14.45 22.792 10.912 13 22.909 -2.6729 13.0536 6.49 -6.7495 23.6485 0.2436 -0.5307 -0.6699 0.4553 -0.4652 0.3929 0.0509 0.934 0.2217 0.1912 0.0138 0.0107 0.2372 -0.0109 0.1709 22.699 24.548 23.662 14 7.5254 -0.3251 4.7636 1.21 0.6569 7.4578 -0.0908 -0.5366 0.2841 -0.0827 -0.0496 0.0662 -0.2025 -0.5329 0.1403 0.1934 0.0312 0.0787 0.0888 -0.0203 0.099 10.129 23.056 9.1 15 18.5951 -12.468 15.59 10.2679 -3.0373 41.8969 0.7906 1.4231 0.1398 -0.649 -0.9837 -0.0685 0.2177 1.0946 0.193 0.564 -0.1181 0.1218 0.3619 0.0137 0.2845 3.378 17.292 -2.038 16 11.1624 -0.6698 1.9008 0.0574 -0.131 0.3564 -0.404 -2.4656 -0.0255 -0.0191 0.2323 -0.0607 -0.0698 -0.4668 0.1718 0.9292 -0.0517 -0.0685 1.0798 -0.0186 1.0554 14.367 13.443 23.628 17 15.8013 -6.9587 -29.4642 9.6916 19.6685 66.6292 -0.3583 0.2348 -0.3501 -0.7855 -0.2252 -0.178 1.1275 0.2792 0.5834 0.6449 0.1408 0.0221 0.5141 -0.0536 0.3728 16.748 10.764 41.332 18 2.4274 -2.4937 0.5553 3.3638 -0.9447 3.4444 0.0821 0.2928 -0.003 -0.1617 -0.2975 -0.1428 0.5108 0.1243 0.2155 0.3445 0.0051 0.1215 0.1724 -0.0323 0.1405 5.733 11.185 42.61 19 21.0465 -14.0916 0.2826 10.1476 1.6091 4.5512 -0.1721 -0.1404 -0.6784 0.1715 0.1341 0.4718 0.1024 0.0856 0.038 0.2006 -0.0021 0.0618 0.1977 -0.0377 0.1422 -7.739 16.431 36.897 20 1.4551 0.2265 -1.7301 8.0149 3.333 4.3172 0.0003 0.0596 0.0192 -0.3114 -0.0167 0.2803 -0.187 0.3224 0.0164 0.1536 0.0408 0.0417 0.297 -0.0225 0.1065 -7.524 23.004 35.72 21 10.8953 1.6061 4.6637 2.0145 1.8818 6.4509 -0.0636 0.3115 -0.0304 -0.0498 0.0826 0.0878 -0.1221 0.0712 -0.0189 0.1439 0.0175 0.0754 0.0638 -0.0214 0.0704 9.633 19.693 33.465 22 0.9874 0.6782 0.4886 6.9454 0.5101 3.6668 0.019 -0.1161 0.0136 0.2641 -0.0493 0.0943 0.1846 -0.0757 0.0304 0.1185 0.0285 0.0782 0.0802 -0.003 0.0658 4.016 12.788 45.506 23 1.6601 0.8225 -0.5302 2.6162 -0.0486 1.2552 -0.0719 0.2199 0.128 -0.2319 0.1538 -0.0547 -0.082 -0.1125 -0.0819 0.1887 0.0574 0.0724 0.1182 -0.0123 0.0957 4.141 25.979 43.982 24 19.0974 5.806 -1.581 8.1599 -1.1073 1.3543 0.3237 -0.2378 -0.0421 0.736 -0.1333 -0.0337 -0.0977 0.1017 -0.1905 0.1491 0.005 0.0401 0.09 -0.0266 0.0612 11.031 21.394 51.832 25 11.5575 -2.4432 2.6358 2.0323 -0.2972 2.12 -0.0718 0.0201 0.0504 0.0496 0.0465 -0.1108 -0.0391 0.1458 0.0253 0.1616 0.0212 0.0912 0.0716 -0.0272 0.0926 10.007 29.839 47.252 26 1.6354 1.4973 0.9032 6.3173 0.6972 1.6466 0.0128 -0.0213 0.1463 -0.0127 0.0508 0.2044 -0.1524 -0.0885 -0.0636 0.1236 0.0382 0.076 0.076 -0.0232 0.0978 0.109 33.759 51.623 27 6.4147 1.7084 3.7707 6.9281 10.2358 38.8509 0.0828 0.7144 -0.5562 -0.6063 0.3091 0.1309 0.4175 0.3332 -0.3919 0.243 -0.0184 0.0248 0.1294 -0.0127 0.1706 1.152 38.608 36.393 28 6.1433 2.0574 6.6247 24.9955 -9.0146 12.3427 -0.4168 -0.123 0.1049 -1.0462 0.3689 0.2656 -0.0627 -0.3079 0.048 0.3942 -0.0703 -0.0644 0.279 -0.0373 0.3773 -6.319 38.452 32.391 29 8.5385 -1.3812 4.0901 1.1951 -1.1775 6.7445 -0.0707 0.6525 0.4846 0.0518 -0.0629 -0.0055 -0.2975 0.3967 0.1337 0.2072 0.0018 0.0734 0.0847 -0.0091 0.1514 5.517 36.484 47.589 30 14.1636 4.1346 1.9642 17.544 6.789 28.6366 0.5369 -0.7192 0.3854 1.3486 -0.0609 0.3959 0.5615 -0.1071 -0.4759 0.3612 -0.0064 0.1734 0.2004 0.0097 0.2008 12.442 30.67 58.5
精密化 TLSグループ 大きな表を表示 (5 x 30) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A8 - 17 2 X-RAY DIFFRACTION 2 A18 - 25 3 X-RAY DIFFRACTION 3 A26 - 40 4 X-RAY DIFFRACTION 4 A41 - 49 5 X-RAY DIFFRACTION 5 A50 - 58 6 X-RAY DIFFRACTION 6 A59 - 68 7 X-RAY DIFFRACTION 7 A69 - 79 8 X-RAY DIFFRACTION 8 A80 - 99 9 X-RAY DIFFRACTION 9 A100 - 110 10 X-RAY DIFFRACTION 10 A111 - 135 11 X-RAY DIFFRACTION 11 A136 - 148 12 X-RAY DIFFRACTION 12 A149 - 172 13 X-RAY DIFFRACTION 13 A173 - 177 14 X-RAY DIFFRACTION 14 A178 - 187 15 X-RAY DIFFRACTION 15 A188 - 192 16 X-RAY DIFFRACTION 16 B-1 - 5 17 X-RAY DIFFRACTION 17 B6 - 13 18 X-RAY DIFFRACTION 18 B14 - 31 19 X-RAY DIFFRACTION 19 B32 - 38 20 X-RAY DIFFRACTION 20 B39 - 50 21 X-RAY DIFFRACTION 21 B51 - 70 22 X-RAY DIFFRACTION 22 B71 - 87 23 X-RAY DIFFRACTION 23 B88 - 118 24 X-RAY DIFFRACTION 24 B119 - 128 25 X-RAY DIFFRACTION 25 B129 - 145 26 X-RAY DIFFRACTION 26 B146 - 163 27 X-RAY DIFFRACTION 27 B164 - 169 28 X-RAY DIFFRACTION 28 B170 - 177 29 X-RAY DIFFRACTION 29 B178 - 187 30 X-RAY DIFFRACTION 30 B188 - 192