ソフトウェア 名称 バージョン 分類 PHENIX(PHENIX.REFINE)精密化 iMOSFLMデータ削減 SCALA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 1E67解像度 : 1.48→48.123 Å / SU ML : 0.21 / σ(F) : 1.96 / 位相誤差 : 24.82 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.2104 1999 2.4 % Rwork 0.1794 - - obs 0.1802 82294 91.78 %
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精密化ステップ サイクル : LAST / 解像度 : 1.48→48.123 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3940 0 97 489 4526
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.009 4191 X-RAY DIFFRACTION f_angle_d1.258 5668 X-RAY DIFFRACTION f_dihedral_angle_d21.645 1641 X-RAY DIFFRACTION f_chiral_restr0.08 617 X-RAY DIFFRACTION f_plane_restr0.005 731
LS精密化 シェル 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.48-1.517 0.3956 139 0.35 5581 X-RAY DIFFRACTION 91 1.517-1.558 0.329 143 0.3199 5745 X-RAY DIFFRACTION 91 1.558-1.6039 0.2966 141 0.2882 5645 X-RAY DIFFRACTION 90 1.6039-1.6557 0.2754 137 0.2745 5524 X-RAY DIFFRACTION 89 1.6557-1.7148 0.2987 140 0.2506 5639 X-RAY DIFFRACTION 90 1.7148-1.7835 0.2529 145 0.2282 5796 X-RAY DIFFRACTION 92 1.7835-1.8647 0.2338 144 0.2139 5767 X-RAY DIFFRACTION 92 1.8647-1.963 0.2294 140 0.1884 5649 X-RAY DIFFRACTION 90 1.963-2.086 0.2084 139 0.1665 5634 X-RAY DIFFRACTION 90 2.086-2.247 0.1982 145 0.1603 5788 X-RAY DIFFRACTION 93 2.247-2.4731 0.1986 146 0.1609 5877 X-RAY DIFFRACTION 93 2.4731-2.831 0.1741 145 0.1556 5819 X-RAY DIFFRACTION 93 2.831-3.5666 0.1612 147 0.1479 5904 X-RAY DIFFRACTION 95 3.5666-48.1489 0.1894 148 0.1407 5927 X-RAY DIFFRACTION 95
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 36) 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 2.5977 1.1576 2.6472 5.2761 -0.0092 3.2108 -0.0813 1.1709 -0.3475 -0.5999 0.5001 -0.1535 0.301 0.7934 -0.3848 0.1966 -0.0111 0.0009 0.283 -0.0712 0.1684 46.411 -39.4988 3.6247 2 4.3673 -3.863 2.9839 5.3718 -0.9041 4.9937 0.0256 0.2705 0.0817 -0.2251 -0.0807 -0.2479 -0.0139 0.3529 0.0811 0.1003 -0.0315 0.0176 0.157 0.0113 0.1386 52.8156 -29.123 13.1506 3 6.1654 2.5206 5.0961 4.2984 3.7956 5.1298 -0.5427 0.4954 0.2401 -1.2482 0.4182 0.456 -0.3163 0.1231 0.0892 0.334 -0.0222 -0.0986 0.2197 -0.0134 0.1963 36.7639 -36.6735 0.7702 4 1.9663 -0.4463 1.8011 1.0877 0.3798 2.5079 0.07 0.0307 -0.1662 -0.1468 -0.0017 -0.1261 0.1021 0.0242 -0.0583 0.0626 -0.0053 -0.0026 0.1405 -0.0106 0.1264 50.3523 -37.8061 15.9875 5 1.7228 -1.7695 -0.3545 3.1296 -1.5749 3.9352 0.0101 -0.0961 0.1573 0.1249 0.0944 0.0283 -0.2697 0.0977 -0.0433 0.0463 -0.0153 -0.0169 0.1435 -0.0202 0.1312 37.4776 -30.0577 22.219 6 7.4715 -0.0009 4.2558 4.9415 0.6731 3.4615 0.298 -0.8499 -0.6193 0.3445 -0.1835 0.0328 0.1737 0.0996 -0.0972 0.1485 -0.0283 -0.0282 0.2638 0.0769 0.1577 42.7686 -38.3468 28.4093 7 6.115 -0.5438 -0.7936 2.7703 0.0137 1.905 -0.0129 -0.1788 -0.4461 0.0211 -0.009 0.0325 0.1042 0.084 0.0192 0.0677 -0.0162 -0.0297 0.1104 0.008 0.1063 42.5926 -39.7216 20.0023 8 6.3991 -1.0857 1.8158 5.5118 0.5575 2.8692 0.0107 0.0819 -0.1208 -0.4029 -0.0147 0.6222 -0.1903 -0.2504 -0.055 0.1845 -0.0035 -0.0567 0.1472 -0.0086 0.1494 34.9015 -38.7366 9.2815 9 3.924 0.5006 2.0042 2.6763 0.0283 3.0049 -0.0601 -0.0486 0.0547 -0.2047 0.061 0.1526 -0.1428 0.0091 0.0228 0.0574 0.0154 -0.0137 0.1225 -0.0118 0.1268 42.056 -29.543 14.1911 10 7.2427 2.9779 -3.2055 3.1658 1.2858 4.9408 -0.1332 0.1957 0.4946 0.1239 0.6711 1.5245 -0.7407 -0.266 -0.6761 0.2621 0.025 0.0274 0.15 0.0639 0.2771 32.8968 -2.8846 -1.1372 11 1.49 -0.4988 0.5941 2.5996 -0.7341 2.0753 -0.1158 -0.0958 -0.1099 0.1852 0.2344 0.3678 -0.0997 -0.0867 -0.1162 0.1835 0.0226 0.0545 0.1133 0.0253 0.1421 35.7341 -10.3186 2.9685 12 1.3956 -0.3997 0.1162 2.6703 -1.0691 2.1756 -0.1393 -0.1539 0.0104 0.6397 0.0775 -0.1888 -0.2213 0.0571 0.0482 0.2658 -0.0014 -0.0302 0.1209 0.0044 0.096 47.9463 -12.9683 8.0452 13 4.2421 -0.6971 -3.6592 3.5318 -0.1463 8.0457 -0.2512 0.0126 0.0983 0.1959 0.1139 -0.0733 -0.0843 0.2662 0.1014 0.2521 -0.0458 -0.037 0.1459 -0.0006 0.1105 45.4635 -2.8808 -3.0022 14 1.7703 0.5428 -0.2271 5.4316 -4.64 5.2508 -0.0926 0.0264 -0.0483 -0.1412 0.1904 0.1407 0.0438 -0.0142 -0.1251 0.1665 -0.008 0.0162 0.1122 -0.0102 0.0904 42.257 -14.6983 -0.8638 15 0.588 1.7407 1.1356 6.9307 4.686 3.1815 0.232 -0.0117 -0.166 0.8271 0.403 -0.7907 0.3465 1.0861 -0.683 0.2756 -0.0453 -0.0831 0.2721 -0.0319 0.186 69.2804 -17.0112 42.3339 16 1.9883 0.0291 -2.2323 2.6182 -1.1086 2.9535 -0.0124 0.0656 -0.0159 0.0115 -0.073 -0.0214 -0.047 0.2259 0.1207 0.1732 0.0209 -0.034 0.1756 -0.008 0.1492 63.2559 -27.0384 32.4349 17 2.5391 1.9937 1.4509 4.3521 5.1812 8.0409 0.0371 -0.2784 -0.0038 1.0352 0.1104 -0.2784 0.1726 0.1058 -0.2041 0.3898 -0.0486 -0.0637 0.197 -0.0034 0.1697 65.4886 -17.9643 51.9669 18 1.2817 0.207 0.9131 3.0871 3.3468 8.431 0.0248 0.0444 0.0493 -0.0967 0.1665 -0.1276 -0.5974 0.4933 -0.2173 0.1645 -0.0517 -0.011 0.1357 0.007 0.1099 64.0499 -16.469 34.1301 19 1.8322 1.5013 3.0024 1.1189 2.0657 8.5866 -0.1237 0.0365 0.2049 -0.0709 -0.0943 0.1223 0.0552 -0.1492 0.2073 0.1779 0.0012 -0.0466 0.156 -0.0179 0.1601 56.8953 -20.0908 28.775 20 3.3064 0.0632 3.1227 4.192 -1.6107 5.3828 0.1599 0.3489 -0.5696 -0.0064 0.0271 0.5155 0.2338 -0.6292 -0.1922 0.0931 0.0165 -0.0046 0.2475 -0.0668 0.2294 47.41 -22.4677 39.8434 21 5.0849 -0.9055 0.3115 6.5844 0.193 0.0343 0.0442 0.4055 0.3248 -1.0981 -0.226 0.4993 -1.1774 -0.6287 0.0078 0.4176 0.1641 -0.1221 0.3162 -0.008 0.2633 47.0023 -14.5712 30.664 22 8.2097 -0.0648 -3.2414 4.8156 0.9941 6.4091 0.1184 -0.1978 0.2969 0.191 -0.0357 0.3935 -0.7171 -0.2016 -0.091 0.2121 0.0502 -0.0195 0.1253 -0.0244 0.166 50.8003 -13.637 40.1644 23 1.9593 -0.7252 -0.331 4.6994 2.0561 7.987 0.0925 0.0349 0.1219 -0.2128 -0.0372 -0.0348 -0.8038 0.1029 -0.041 0.2101 -0.0118 -0.0262 0.1336 0.0024 0.1308 60.4585 -12.5384 38.2085 24 4.3226 -0.3706 -1.3409 2.4307 0.8442 8.5129 0.1326 -0.3806 -0.2276 1.0744 -0.0591 0.0881 0.4215 -0.0315 -0.0718 0.3982 -0.0774 0.0249 0.1805 0.0287 0.166 55.2689 -22.4019 49.8342 25 4.0415 -1.3986 -0.8431 5.2505 1.1187 1.9202 0.1093 0.2002 -0.1404 -0.1201 -0.2047 0.3974 0.3136 -0.2397 0.0644 0.1716 -0.0034 -0.0451 0.1679 -0.0369 0.1318 53.9455 -25.9606 32.2683 26 6.5329 1.6472 1.8707 9.4431 5.819 3.9091 0.0892 -0.3749 0.1251 0.5325 0.1243 -0.4385 0.1318 0.3629 -0.2822 0.2688 -0.0239 -0.0216 0.1403 0.0116 0.1459 60.8194 -23.8829 48.9568 27 3.7858 -4.8392 -0.7043 6.2459 1.0977 0.6494 -0.2441 -0.4399 -0.546 1.0238 0.518 0.9465 0.2518 -0.1697 -0.4377 0.3914 -0.053 0.0201 0.191 0.0462 0.265 58.2899 -50.6331 59.0372 28 8.9925 -4.4999 4.8789 3.7861 -1.877 4.7885 -0.0438 -0.2458 0.2151 0.3461 0.1209 0.1146 -0.3689 -0.2668 -0.0178 0.2672 -0.0177 0.0833 0.1418 0.0241 0.1802 57.112 -35.8918 55.8871 29 2.9026 0.6305 -0.6969 6.823 5.099 4.303 0.1933 -0.0631 -0.51 -0.0454 -0.0132 -0.1454 0.7031 0.0767 -0.1829 0.3102 -0.016 -0.0721 0.1364 0.0153 0.1788 68.3271 -54.9988 59.1138 30 1.2985 -1.9446 0.5155 3.1045 -0.6649 1.0263 0.1715 0.107 -0.1179 -0.1726 0.0086 0.335 0.1257 -0.1369 -0.1722 0.2279 -0.0196 0.0031 0.1219 0.0124 0.1505 57.2147 -42.315 48.8383 31 5.9605 -2.3868 0.3052 5.8545 -2.5292 1.8635 0.0817 0.194 0.6692 -0.4865 -0.428 -0.0432 -0.072 0.4135 -0.0653 0.4055 0.071 0.0571 0.1352 0.0345 0.1427 65.5489 -36.7382 38.9721 32 2.2955 0.7486 0.7084 6.1341 1.3614 4.459 0.6495 0.7352 -0.4044 -0.8712 -0.5423 0.707 0.796 -0.0392 0.2179 0.5391 0.0353 -0.1585 0.1668 -0.068 0.1779 57.6257 -41.4173 36.2115 33 3.7815 -3.5545 -1.9265 4.5898 0.1024 3.5326 0.5078 0.4446 -0.6853 -1.2293 -0.316 0.4645 0.8294 0.1628 0.576 0.5278 0.1263 -0.0134 0.1584 -0.0654 0.0586 63.9154 -47.8243 40.9266 34 6.2757 -4.9161 2.9527 8.6495 -2.1303 1.7934 0.3967 -0.0658 -0.6154 -0.3462 -0.0702 0.9188 0.2653 -0.0694 -0.2853 0.2949 -0.0425 -0.0444 0.1427 -0.011 0.1839 56.9855 -49.819 48.3526 35 6.2292 -3.4564 0.781 6.8556 -1.4869 6.4418 0.1025 0.0053 0.1059 -0.1271 -0.2165 -0.6184 0.1536 0.6122 0.0695 0.2048 -0.0106 -0.0009 0.1691 0.0302 0.1596 72.7412 -46.9168 51.3271 36 2.8218 -2.6045 1.7708 5.4511 -1.9008 2.3541 0.0268 0.0403 0.0419 0.2416 -0.0596 -0.0765 -0.1043 0.109 0.0745 0.1996 -0.0218 0.012 0.13 0.0029 0.1054 64.611 -39.2675 50.6862
精密化 TLSグループ 大きな表を表示 (4 x 36) 大きな表を隠す ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 CHAIN A AND (RESID 1 THROUGH 8 )2 X-RAY DIFFRACTION 2 CHAIN A AND (RESID 9 THROUGH 18 )3 X-RAY DIFFRACTION 3 CHAIN A AND (RESID 19 THROUGH 27 )4 X-RAY DIFFRACTION 4 CHAIN A AND (RESID 28 THROUGH 48 )5 X-RAY DIFFRACTION 5 CHAIN A AND (RESID 49 THROUGH 66 )6 X-RAY DIFFRACTION 6 CHAIN A AND (RESID 67 THROUGH 75 )7 X-RAY DIFFRACTION 7 CHAIN A AND (RESID 76 THROUGH 91 )8 X-RAY DIFFRACTION 8 CHAIN A AND (RESID 92 THROUGH 107 )9 X-RAY DIFFRACTION 9 CHAIN A AND (RESID 108 THROUGH 128 )10 X-RAY DIFFRACTION 10 CHAIN B AND (RESID 1 THROUGH 8 )11 X-RAY DIFFRACTION 11 CHAIN B AND (RESID 9 THROUGH 48 )12 X-RAY DIFFRACTION 12 CHAIN B AND (RESID 49 THROUGH 91 )13 X-RAY DIFFRACTION 13 CHAIN B AND (RESID 92 THROUGH 107 )14 X-RAY DIFFRACTION 14 CHAIN B AND (RESID 108 THROUGH 128 )15 X-RAY DIFFRACTION 15 CHAIN C AND (RESID 1 THROUGH 8 )16 X-RAY DIFFRACTION 16 CHAIN C