ソフトウェア 名称 バージョン 分類 NB REFMAC5.2.0005精密化 Show PDB_EXTRACT3 データ抽出 Show SERGUIデータ収集 HKL-2000データ削減 SCALEPACKデータスケーリング MOLREP位相決定
精密化 解像度 : 2.8→41.62 Å / Cor.coef. Fo :Fc : 0.878 / Cor.coef. Fo :Fc free : 0.839 / SU B : 35.983 / SU ML : 0.326 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R Free : 0.508 / 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 0.286 2796 5.1 % RANDOM Rwork 0.243 - - - obs 0.246 54826 74.41 % -
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 : 34.198 Å2 Baniso -1 Baniso -2 Baniso -3 1- 4.59 Å2 0 Å2 0 Å2 2- - -1.74 Å2 0 Å2 3- - - -2.86 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.8→41.62 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 16675 0 0 0 16675
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_d0.006 0.022 17065 X-RAY DIFFRACTION r_angle_refined_deg0.953 1.963 23120 X-RAY DIFFRACTION r_dihedral_angle_1_deg4.475 5 2100 X-RAY DIFFRACTION r_dihedral_angle_2_deg37.78 24.052 765 X-RAY DIFFRACTION r_dihedral_angle_3_deg15.887 15 2945 X-RAY DIFFRACTION r_dihedral_angle_4_deg12.559 15 100 X-RAY DIFFRACTION r_chiral_restr0.069 0.2 2510 X-RAY DIFFRACTION r_gen_planes_refined0.002 0.02 12945 X-RAY DIFFRACTION r_nbd_refined0.182 0.2 7536 X-RAY DIFFRACTION r_nbtor_refined0.297 0.2 11889 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.119 0.2 363 X-RAY DIFFRACTION r_symmetry_vdw_refined0.127 0.2 155 X-RAY DIFFRACTION r_symmetry_hbond_refined0.102 0.2 15 X-RAY DIFFRACTION r_mcbond_it1.126 1.5 10729 X-RAY DIFFRACTION r_mcangle_it2.03 2 16900 X-RAY DIFFRACTION r_scbond_it0.879 3 7294 X-RAY DIFFRACTION r_scangle_it1.379 4.5 6220
LS精密化 シェル 解像度 : 2.8→2.872 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.317 133 - Rwork 0.277 2172 - all - 2305 - obs - - 42.79 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 40) 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 0.0012 -0.0036 -0.0218 0.0969 0.0235 0.4344 0.1411 -0.015 -0.051 -0.0625 -0.0052 0.0932 -0.1083 0.0935 -0.1359 0.109 -0.0743 0.0423 0.0231 -0.0189 0.0039 37.8371 46.5418 20.7444 2 11.3192 -6.3224 -1.8597 3.6738 1.6889 3.2732 0.3748 0.0792 0.1653 0.7477 -0.1944 0.0949 -0.0173 0.5199 -0.1804 0.161 -0.0416 -0.0236 -0.0848 0.0146 -0.0599 52.102 35.6438 38.3204 3 0.4462 0.0465 -0.2923 0.0198 0.2487 5.3955 -0.0118 0.1007 0.0001 0.1062 0.0131 0.0697 0.1376 0.2099 -0.0014 0.2327 -0.0046 -0.0033 -0.1057 0.0087 0.0061 57.677 37.22 32.1757 4 0.1458 -0.7533 -0.6336 3.8912 3.2728 2.7526 -0.0718 0.1202 0.6465 -0.1568 -0.3621 0.1165 1.9191 -0.5703 0.4339 0.3561 -0.2474 0.0749 0.0395 0.0288 0.0028 43.1735 26.7949 31.9919 5 9.5532 -0.5757 5.6006 5.0369 4.6141 8.1847 -0.396 -0.028 -0.3935 0.5554 0.0699 0.9581 0.9762 -0.7689 0.3261 0.1805 -0.2409 0.1958 0.0928 0.0484 0.0384 39.7433 19.7787 35.013 6 0.146 0.2163 0.2157 0.3511 0.214 0.6836 0.0385 -0.0007 -0.0974 0.0423 0.0205 0.032 -0.0296 0.0405 -0.059 -0.0067 0.027 0.0146 0.0429 -0.0173 0.0002 41.3392 31.5873 9.6092 7 2.4016 -2.0856 -0.7599 3.1697 2.2539 2.1107 0.059 0.5819 0.0593 -0.5989 -0.2962 0.0114 -0.1274 -0.2122 0.2372 0.0297 -0.159 0.026 0.1036 0.1327 0.0258 43.9111 13.9972 -19.8498 8 1.0231 0.3886 -1.7346 3.3875 -1.6497 3.244 -0.0811 0.1423 -0.1285 -0.0438 0.0921 0.2048 0.1595 -0.181 -0.011 -0.1957 -0.0355 -0.0623 0.0561 0.0089 0.0319 24.8039 22.516 -5.2468 9 1.0045 -0.1235 1.1905 0.1331 -0.4134 2.0156 0.0206 -0.0541 0.0325 -0.0277 -0.0622 0.0213 -0.0138 0.0438 0.0416 0.107 0.1058 0.1113 0.0225 -0.0659 -0.0612 3.0123 59.6322 20.7106 10 4.0139 0.9263 -1.5244 1.8554 0.6377 1.7979 0.1445 -0.2007 -0.1989 0.0597 -0.0271 -0.1723 -0.0741 0.3647 -0.1173 -0.0818 -0.0297 0.0049 -0.0193 -0.0244 -0.0441 26.2155 64.2164 28.0352 11 0.2424 -0.636 -0.156 2.1166 0.2668 4.8695 -0.0061 -0.0088 -0.0065 0.1991 -0.1405 0.0555 0.4297 0.0343 0.1466 -0.1565 -0.0003 0.114 0.0164 0.0284 0.0094 18.8558 54.048 37.67 12 0.6628 -1.5554 -0.2789 13.8779 2.7563 4.1456 -0.1314 -0.4497 -0.7716 0.8699 0.0991 0.4298 1.8111 -0.0214 0.0322 0.1678 -0.0374 0.094 0.0199 0.0168 -0.0754 20.8863 38.7777 35.2509 13 0.3512 0.4117 0.9872 1.1702 1.4396 2.891 -0.0545 0.0848 -0.054 0.1263 -0.0176 0.0583 0.3639 -0.0521 0.0721 -0.0707 0.0127 0.031 0.0648 -0.0053 0.0168 20.065 52.5869 23.0262 14 0.4616 0.4565 0.425 1.339 0.5949 0.8188 0.0421 0.0071 -0.0528 -0.0709 -0.0835 -0.0117 -0.2956 -0.1641 0.0414 -0.0757 0.0517 -0.0371 0.0865 0.0147 -0.0491 12.245 52.8438 5.2681 15 2.3322 -0.897 -0.8501 0.3481 0.298 0.5747 -0.0142 -0.0442 -0.0752 -0.088 -0.1141 -0.0119 -0.1338 -0.0526 0.1283 -0.0669 -0.0085 -0.0422 0.0694 -0.0054 -0.0229 16.6825 37.8763 -4.2608 16 2.5415 0.7042 0.1667 2.2265 -1.7552 1.6084 0.0927 0.3008 -0.3677 -0.5127 -0.0642 0.1221 0.2227 0.1851 -0.0285 0.0376 0.0195 -0.0327 0.0059 -0.0402 0.0137 9.7486 33.6843 -9.4229 17 0.0777 -0.1711 -0.0337 0.4376 -0.0969 0.4929 -0.0498 0.0092 0.1085 -0.0832 -0.1161 0.0117 -0.0275 -0.0083 0.1659 -0.0117 0.0017 0.0282 0.034 0.0141 -0.0213 -32.5899 50.2347 20.9104 18 0.1417 -0.3483 -0.3646 0.8559 0.8959 0.9379 0.1361 -0.1109 -0.0612 0.0845 0.1848 -0.0396 -0.5148 0.0051 -0.3209 -0.0362 -0.0817 0.0135 0.1881 0.0754 -0.027 -16.275 68.0134 27.7399 19 0.6585 -0.7903 -0.9889 2.8683 1.5193 3.4066 -0.1171 0.0384 -0.3855 -0.1344 0.0703 0.1989 0.0684 0.3698 0.0468 -0.0663 0.032 0.0092 -0.0115 0.0381 -0.0267 -15.9166 54.9828 38.9164 20 4.3493 4.2863 3.5723 15.0491 10.5159 12.1963 0.2732 -0.56 -0.8396 -0.3612 -0.1285 -0.3933 0.8724 0.1474 -0.1447 0.0728 0.2701 -0.0044 0.0848 0.1024 -0.0636 -6.5965 43.343 34.6781 21 0.0083 0.0712 0.1215 0.6076 1.0373 1.7709 -0.0127 -0.0563 -0.0872 -0.2098 0.2006 0.0237 0.3046 0.3436 -0.1878 -0.0059 0.0474 0.0252 0.1311 0.0122 -0.0472 -14.1584 54.0551 21.8417 22 0.1243 -0.5583 -0.325 2.5072 1.4596 0.8498 0.1127 0.0035 0.0439 0.0206 -0.0452 -0.0241 0.0637 -0.0263 -0.0674 0.0045 -0.0016 -0.0186 0.0434 0.0163 -0.03 -20.2238 45.5103 3.9526 23 8.3118 1.6768 0.443 0.3439 0.075 0.0606 0.1516 1.095 0.105 -0.0633 -0.0294 0.1059 0.3557 0.1416 -0.1222 0.1935 -0.011 -0.0558 0.2121 -0.0372 -0.0938 -0.7122 45.0443 -18.0416 24 1.329 0.8826 -0.2897 0.5864 -0.2205 2.5317 -0.0956 0.1334 -0.1658 -0.1268 -0.0799 -0.1668 0.4143 -0.1961 0.1755 -0.0362 0.0412 -0.0152 -0.0046 -0.035 0.0323 -13.9656 29.5299 -4.9121 25 0.7475 1.0574 0.4939 1.5164 0.6777 0.3479 -0.076 0.1679 0.2665 -0.0272 0.1574 0.2204 0.2599 0.144 -0.0814 0.0407 0.0133 -0.0327 0.1287 0.0189 -0.1528 -61.0065 16.081 9.5373 26 0.6848 -0.3664 0.5628 0.2987 -0.2433 2.5503 0.0495 -0.2042 0.1854 0.1395 -0.0201 -0.0631 -0.2364 -0.294 -0.0294 -0.0227 0.0043 -0.0362 -0.0004 -0.0264 -0.0032 -49.5211 41.1696 34.5801 27 0.8241 -1.3238 0.7956 4.2777 -0.1238 3.9322 0.1623 -0.0039 0.0204 0.1866 -0.0726 0.1777 -0.0133 0.3273 -0.0897 -0.0898 -0.0007 -0.0314 -0.0552 -0.0485 -0.0278 -45.8345 35.5589 37.6063 28 8.9104 4.283 -1.956 3.5969 -1.6629 7.8649 0.1593 -0.4576 -0.5488 -0.0072 -0.6647 -0.0339 0.1462 2.1733 0.5054 0.0306 0.1197 -0.1548 0.2457 0.0623 -0.1291 -30.546 30.522 34.8815 29 0.1619 0.2153 0.0152 0.7221 0.8663 1.6444 0.1109 0.0466 0.1112 0.0603 0.0526 -0.0249 0.1871 0.0952 -0.1635 0.0214 0.0325 -0.0378 0.0579 0.0093 -0.0182 -45.1499 33.3261 14.1628 30 0.0164 0.0744 0.0956 0.3374 0.4336 0.5572 -0.1859 -0.0242 0.1291 0.0549 0.1033 -0.0141 0.0929 -0.0544 0.0825 -0.0137 0.0161 -0.0093 0.076 0.0247 -0.0302 -38.4124 24.2437 3.2959 31 5.0964 9.8155 -1.7699 18.9212 -3.2166 2.8137 -0.6479 0.2625 0.3057 -0.9355 1.0799 0.2654 1.1285 0.3866 -0.432 0.0982 0.161 -0.0686 0.0189 -0.0135 0.0723 -27.3693 34.7759 -21.4127 32 2.3996 -0.807 2.2023 3.4452 -1.5082 4.5752 0.157 0.2784 -0.2405 -0.2218 0.0197 -0.2558 0.2604 0.3907 -0.1767 -0.0596 0.0212 0.0242 -0.0484 -0.0566 0.0191 -29.3553 16.0629 -5.0016 33 0.4585 -0.9496 0.9079 2.1774 -1.9781 1.8431 -0.1444 0.2457 -0.0034 0.4887 -0.1639 -0.0127 -0.4423 0.1816 0.3084 -0.0039 -0.0177 -0.0676 0.0848 -0.0333 -0.0177 59.153 22.4247 10.112 34 0.8128 -0.8598 -0.2051 1.1233 0.9814 2.7853 0.0539 -0.1309 0.0402 0.1168 -0.1849 -0.0978 0.7043 0.0542 0.131 0.2443 -0.0434 -0.0224 0.0237 -0.0711 -0.0054 61.0548 -2.5167 41.8577 35 1.2469 -0.2574 -2.0597 1.4635 -0.5181 4.0331 -0.0011 0.2642 0.2539 0.4833 -0.0622 -0.2302 0.416 0.0932 0.0633 0.0333 -0.0181 -0.0565 0.0169 -0.0638 -0.0558 64.8593 -3.5844 32.8749 36 2.6763 3.7816 -0.3149 5.3487 -0.5806 3.4323 0.1823 0.1692 0.787 0.6562 -0.0225 0.4668 0.1512 -0.8599 -0.1599 0.063 -0.1004 0.0777 0.2513 -0.2736 0.0424 46.0879 -3.4303 34.2135 37 0.5552 -0.1347 1.2167 0.1953 -0.3032 2.6666 -0.0115 -0.0612 0.1125 -0.0047 0.0124 -0.0787 0.249 -0.1215 -0.001 -0.0033 0.004 0.0253 0.049 -0.0494 -0.0415 57.8909 -0.3395 12.4563 38 2.339 1.6916 1.0149 5.7144 -0.0997 0.5951 0.0841 -0.2375 -0.1494 -0.0948 -0.0409 0.1649 -0.3679 -0.0069 -0.0431 -0.1019 -0.017 0.0166 0.0075 -0.0122 -0.0609 42.2931 5.029 1.8584 39 8.8572 -12.2796 -0.4934 18.0979 -1.5403 4.6374 0.5887 0.5701 0.1309 -1.4227 -0.5183 0.0843 0.4661 -0.9377 -0.0704 -0.0177 -0.0922 0.0058 0.215 0.0689 -0.1372 43.8781 -15.693 -19.3799 40 1.0067 0.8949 -0.1243 2.5127 0.6748 1.0735 -0.0371 0.0717 0.2967 -0.3381 0.069 0.5044 0.2343 0.1358 -0.0319 -0.115 0.0623 -0.0521 0.0206 0.0414 0.0046 34.2893 3.6602 -5.5323
精密化 TLSグループ 大きな表を表示 (7 x 40) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Label asym-ID Auth seq-ID Label seq-ID 1 X-RAY DIFFRACTION 1 AA2 - 64 1 - 63 2 X-RAY DIFFRACTION 2 AA65 - 80 64 - 79 3 X-RAY DIFFRACTION 3 AA81 - 132 80 - 131 4 X-RAY DIFFRACTION 4 AA133 - 148 132 - 147 5 X-RAY DIFFRACTION 5 AA149 - 180 148 - 179 6 X-RAY DIFFRACTION 6 AA181 - 346 180 - 345 7 X-RAY DIFFRACTION 7 AA347 - 374 346 - 373 8 X-RAY DIFFRACTION 8 AA375 - 422 374 - 421 9 X-RAY DIFFRACTION 9 BB2 - 64 1 - 63 10 X-RAY DIFFRACTION 10 BB65 - 103 64 - 102 11 X-RAY DIFFRACTION 11 BB104 - 149 103 - 148 12 X-RAY DIFFRACTION 12 BB150 - 179 149 - 178 13 X-RAY DIFFRACTION 13 BB180 - 235 179 - 234 14 X-RAY DIFFRACTION 14 BB236 - 306 235 - 305 15 X-RAY DIFFRACTION 15 BB307 - 355 306 - 354 16 X-RAY DIFFRACTION 16 BB356 - 422 355 - 421 17 X-RAY DIFFRACTION 17 CC2 - 65 1 - 64 18 X-RAY DIFFRACTION 18 CC66 - 106 65 - 105 19 X-RAY DIFFRACTION 19 CC107 - 147 106 - 146 20 X-RAY DIFFRACTION 20 CC148 - 179 147 - 178 21 X-RAY DIFFRACTION 21 CC180 - 238 179 - 237 22 X-RAY DIFFRACTION 22 CC239 - 338 238 - 337 23 X-RAY DIFFRACTION 23 CC339 - 376 338 - 375 24 X-RAY DIFFRACTION 24 CC377 - 422 376 - 421 25 X-RAY DIFFRACTION 25 DD2 - 44 1 - 43 26 X-RAY DIFFRACTION 26 DD45 - 101 44 - 100 27 X-RAY DIFFRACTION 27 DD102 - 148 101 - 147 28 X-RAY DIFFRACTION 28 DD149 - 179 148 - 178 29 X-RAY DIFFRACTION 29 DD180 - 276 179 - 275 30 X-RAY DIFFRACTION 30 DD277 - 349 276 - 348 31 X-RAY DIFFRACTION 31 DD350 - 374 349 - 373 32 X-RAY DIFFRACTION 32 DD375 - 422 374 - 421 33 X-RAY DIFFRACTION 33 EE2 - 45 1 - 44 34 X-RAY DIFFRACTION 34 EE46 - 83 45 - 82 35 X-RAY DIFFRACTION 35 EE84 - 145 83 - 144