ソフトウェア 名称 バージョン 分類 NB REFMAC5.6.0117精密化 Show PDB_EXTRACT3.1 データ抽出 Show SBC-Collectデータ収集 HKL-3000データ削減 HKL-3000データスケーリング HKL-3000位相決定 MLPHARE位相決定 直接法位相決定 SHELXDE位相決定 ARP/wARPモデル構築 RESOLVE位相決定 Cootモデル構築
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.82→91.75 Å / Cor.coef. Fo :Fc : 0.963 / Cor.coef. Fo :Fc free : 0.926 / Occupancy max : 1 / Occupancy min : 0.5 / SU B : 32.045 / SU ML : 0.264 / 交差検証法 : THROUGHOUT / ESU R Free : 0.337 立体化学のターゲット値 : MAXIMUM LIKELIHOOD WITH PHASES詳細 : HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUTRfactor 反射数 %反射 Selection details Rfree 0.25154 2272 5.1 % RANDOM Rwork 0.17693 - - - obs 0.18063 42712 98.77 % - all - 44984 - -
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 : 77.149 Å2 Baniso -1 Baniso -2 Baniso -3 1- 4.42 Å2 0 Å2 3.91 Å2 2- - -5.79 Å2 0 Å2 3- - - 6.59 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.82→91.75 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 9179 0 10 57 9246
拘束条件 大きな表を表示 (5 x 33) 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 0.019 9224 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.012 1.961 12447 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg4.35 5 1158 X-RAY DIFFRACTION r_dihedral_angle_2_deg45.364 26.719 512 X-RAY DIFFRACTION r_dihedral_angle_3_deg17.114 15 1828 X-RAY DIFFRACTION r_dihedral_angle_4_deg14.716 15 80 X-RAY DIFFRACTION r_chiral_restr0.064 0.2 1467 X-RAY DIFFRACTION r_gen_planes_refined0.003 0.021 6932 X-RAY DIFFRACTION r_gen_planes_otherX-RAY DIFFRACTION r_nbd_refinedX-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refinedX-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refinedX-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refinedX-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refinedX-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_symmetry_metal_ion_refinedX-RAY DIFFRACTION r_symmetry_metal_ion_otherX-RAY DIFFRACTION r_mcbond_itX-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_itX-RAY DIFFRACTION r_scbond_itX-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_rigid_bond_restr4.25 3 9224 X-RAY DIFFRACTION r_sphericity_free31.297 5 32 X-RAY DIFFRACTION r_sphericity_bonded20.46 5 9214
LS精密化 シェル 解像度 : 2.817→2.89 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.353 141 - Rwork 0.293 2712 - obs - - 87.03 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 47) 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 0.7402 0.2668 -0.8625 2.6342 -2.0213 2.1737 -0.0099 0.0721 -0.1406 0.2802 -0.1101 -0.0471 -0.1957 0.0295 0.12 0.2108 -0.0162 -0.0524 0.2232 -0.0721 0.1643 -20.0358 120.9109 -1.5911 2 15.4529 -20.809 -3.0711 28.2477 4.0481 0.6465 -0.1678 0.071 -0.6154 0.143 0.0658 0.8843 0.0888 -0.0663 0.1019 0.2487 0.004 -0.0894 0.2539 -0.0483 0.156 -20.4153 143.1852 -18.4263 3 5.1341 -2.2565 2.0943 19.6025 -1.8872 1.3135 0.2921 0.3891 -0.0472 -0.8153 -0.0497 0.6755 -0.0812 0.2776 -0.2424 0.1888 -0.0404 0.079 0.2305 -0.0032 0.1348 -33.93 169.4357 -14.8874 4 12.3818 -14.2187 2.5442 22.4756 -0.5977 1.4092 -0.5107 -0.9123 -0.6204 0.8543 0.8771 0.234 -0.0012 -0.2281 -0.3664 0.2795 -0.0664 0.1051 0.1619 -0.0186 0.2487 -28.6272 171.6309 -7.1231 5 8.7468 -11.914 -5.5025 18.739 6.7842 3.6639 -0.2673 -0.4015 0.3746 0.5652 0.4115 -0.8655 0.0998 0.2905 -0.1441 0.2019 -0.0573 -0.1018 0.1524 -0.0119 0.248 -13.1399 146.2241 -12.3692 6 1.0761 -0.0734 -1.98 1.1192 -0.5341 4.0461 -0.0524 -0.1038 -0.0496 0.06 -0.0355 -0.0031 0.0703 0.2305 0.0879 0.1425 0.0292 -0.008 0.2455 -0.0136 0.224 -15.9716 121.0912 -2.7159 7 6.6336 -2.271 2.9531 0.8225 -0.9677 1.6334 -0.0526 0.2642 -0.1258 0.0349 -0.0621 0.1253 0.0693 0.1417 0.1147 0.1735 0.0122 -0.0039 0.2056 0.0016 0.2172 -35.2322 118.3042 -13.7867 8 3.959 9.7716 4.9442 52.5247 14.5868 6.3814 0.3636 -0.2053 -0.0625 1.3165 -0.3586 0.3539 0.4736 -0.2616 -0.005 0.0951 -0.0017 -0.0071 0.2266 0.0348 0.1771 -54.0251 138.1156 -17.7812 9 14.2368 5.0392 5.7949 26.0787 11.1212 5.9276 -2.2088 -0.6982 0.2859 1.4589 1.0386 3.7376 0.0805 0.3868 1.1702 0.7083 0.2083 0.1554 0.3983 -0.0203 0.8217 -50.2595 165.6572 -6.0105 10 4.9683 9.0179 4.3352 19.7346 11.7575 8.2831 0.3456 -0.5297 -0.0443 0.5147 -0.5198 0.1194 0.1895 0.0426 0.1742 0.1037 -0.0979 0.0329 0.2667 -0.0649 0.1982 -41.5606 166.0761 -9.0301 11 5.3206 9.2547 8.0805 32.8693 17.6665 15.1434 -0.0816 0.3353 -0.2074 -0.7181 0.841 -0.9596 -0.2702 0.7352 -0.7594 0.0518 -0.0232 -0.0031 0.1751 0.0175 0.1948 -46.659 139.9346 -23.7062 12 0.3669 0.1154 0.0271 0.7198 0.1776 0.05 -0.0222 0.108 -0.0618 0.1378 -0.021 0.1516 0.057 0.0218 0.0432 0.1872 -0.0066 0.0051 0.2955 0.0092 0.1944 -40.1473 117.8879 -10.5569 13 5.2685 14.2421 -0.7476 45.2071 -2.0609 0.1104 0.4517 0.211 -0.2588 3.0022 -0.4705 -0.3904 -0.102 -0.052 0.0188 0.6697 -0.0728 0.1118 0.3606 -0.0009 0.0439 -52.8239 140.414 19.7669 14 9.9626 14.1511 -1.1614 33.8361 -3.748 3.2092 0.4483 0.0232 -0.5119 1.1183 -0.3787 -0.4765 -0.139 0.3798 -0.0696 0.1102 -0.0524 -0.0556 0.1888 0.01 0.0583 -42.3689 167.7081 16.0444 15 6.1234 12.8435 -5.6046 30.1947 -11.7127 5.4138 -0.2609 -0.0185 -0.4123 -0.6523 -0.0172 -0.4636 0.0467 0.3378 0.2781 0.2151 -0.2052 0.0397 0.3782 -0.0971 0.1276 -43.9397 167.2916 6.4989 16 9.9005 10.2152 -3.9108 24.2231 -3.0634 1.6177 -0.6223 0.8589 -0.4653 -0.4769 0.3785 0.3974 0.2352 -0.3654 0.2438 0.2506 -0.0305 0.1172 0.2303 -0.0354 0.1735 -58.2489 141.1858 11.5602 17 1.601 0.272 -2.5781 0.1562 -0.4355 4.2343 0.0536 0.1459 0.0252 0.0752 -0.0519 0.1753 0.03 -0.1849 -0.0017 0.2129 -0.0322 0.1241 0.2191 -0.0589 0.2952 -51.1824 117.7002 2.792 18 3.5846 2.9666 3.5066 3.2924 2.5152 3.7318 -0.1283 -0.0585 -0.0848 0.2025 -0.0269 -0.2148 -0.1474 -0.1174 0.1552 0.2794 0.0108 0.1322 0.1746 -0.0244 0.2766 -31.6123 120.1529 14.0161 19 1.2561 -5.5944 1.7643 25.4583 -7.924 6.0756 0.1945 0.1187 0.1409 -1.2361 -0.3041 -0.6499 0.2896 0.173 0.1096 0.2791 -0.1247 -0.0366 0.1358 -0.0126 0.2299 -15.1973 144.7333 19.2014 20 6.6595 -9.3191 0.703 47.1681 -13.2937 4.5181 0.6808 0.5709 0.6266 -0.9901 -1.1965 -2.132 0.1168 0.2273 0.5157 0.3119 0.1529 -0.0488 0.1795 -0.0136 0.1744 -19.8459 173.1726 10.6771 21 1.1169 1.0484 -1.4486 7.2046 1.0521 2.8852 -0.1234 0.5296 0.1227 -0.9341 0.286 0.3571 -0.0432 -0.8039 -0.1626 0.282 -0.0372 -0.2136 0.3207 0.0425 0.3026 -28.4654 172.6249 13.5521 22 1.3413 -6.7122 2.1992 33.9119 -10.5277 5.5195 -0.1323 -0.2568 -0.2296 0.473 1.0548 1.151 -0.0117 -0.7847 -0.9226 0.2554 0.002 -0.0767 0.2908 -0.0068 0.3266 -22.9612 145.3344 25.1117 23 5.0119 0.8399 3.0041 1.6874 -0.0203 1.9851 0.0883 -0.1382 -0.115 0.2985 -0.0526 -0.0929 -0.0477 -0.1059 -0.0356 0.2687 0.0214 0.0851 0.1859 0.0013 0.0949 -30.8549 119.7815 17.7481 24 2.95 0.4773 4.2498 1.8042 1.7589 6.8114 0.04 0.0387 0.1145 -0.0824 -0.2192 0.0124 0.0428 -0.014 0.1792 0.1264 0.0296 0.0474 0.3263 0.0419 0.1083 -10.3709 188.7249 41.5918 25 11.8019 -21.0758 3.3585 51.55 -5.9661 2.0221 0.0636 -0.3147 0.2728 -2.1036 0.1166 -1.1917 -0.0201 -0.1105 -0.1802 0.2924 0.024 0.1176 0.2068 -0.0156 0.1089 -14.7261 168.2581 21.8184 26 6.4842 -13.5711 -1.5416 29.4039 5.3963 5.6279 0.6796 -0.04 0.2199 -1.306 -0.0667 -0.6134 0.6431 -0.435 -0.613 0.4913 -0.1532 -0.1354 0.0925 0.0725 0.2696 -3.1748 140.55 23.4423 27 18.2752 -18.7422 7.4436 20.061 -7.2206 3.2367 -0.6367 -1.3382 -0.5698 -0.3645 1.2548 0.0278 -0.6632 -0.5648 -0.6182 1.0573 0.0075 0.5496 0.1696 0.1547 0.5271 -6.4468 139.2589 32.5155 28 8.3249 -13.118 2.425 33.303 -3.5319 0.7159 -0.4271 -0.7776 -0.0836 1.3528 0.4397 0.4043 -0.0991 -0.265 -0.0126 0.2143 -0.067 -0.0352 0.2634 -0.0481 0.0583 -20.7166 166.2894 29.1329 29 1.3381 -0.3862 2.1762 0.4904 0.1238 5.0523 0.029 -0.0543 -0.1053 -0.0767 -0.0411 0.1085 -0.0868 -0.1452 0.0121 0.1919 0.034 -0.0117 0.206 -0.0039 0.1729 -14.2672 188.8043 40.6236 30 12.8327 -4.4367 -8.457 1.5551 3.0418 6.5891 0.3469 0.1983 0.6501 -0.1585 -0.1019 -0.2407 -0.2823 -0.3409 -0.2451 0.221 -0.0162 0.1347 0.178 0.0091 0.281 5.5586 189.5224 30.0065 31 2.8173 3.1126 -0.2926 45.4652 -8.7681 1.9231 -0.0503 -0.1166 0.0017 1.2692 0.3155 -0.2729 -0.2667 -0.0967 -0.2652 0.0828 -0.0045 0.0166 0.2387 -0.0053 0.4852 23.945 167.8773 23.0458 32 0.8165 3.1424 -2.668 13.7589 -11.2687 9.3657 -0.0419 -0.0989 -0.0211 0.6556 -0.2317 -0.6308 -0.4155 0.1715 0.2736 0.3874 0.0771 -0.1301 0.1688 0.0238 0.4333 18.3257 139.6155 31.4614 33 1.4693 5.2693 -2.8529 29.5954 -9.1775 5.6575 0.1114 0.0183 0.3157 1.2961 0.5845 0.6356 -0.1124 -0.0247 -0.6959 0.1345 0.03 -0.0262 0.2009 0.0674 0.2043 9.0029 140.8456 29.993 34 2.4291 7.047 -2.7737 25.2497 -7.7169 3.2058 0.0882 0.0628 0.2655 -0.4806 0.2075 1.0814 -0.1131 -0.1053 -0.2957 0.1941 -0.0583 -0.0181 0.2494 -0.006 0.241 16.4622 167.5414 17.1033 35 4.4242 -0.226 -2.665 0.1711 0.0833 1.6366 0.0766 0.0648 0.1887 -0.1733 -0.0335 -0.1497 -0.0133 -0.0676 -0.0431 0.2352 0.052 0.0957 0.2092 -0.0084 0.1905 6.4157 190.0768 26.2818 36 4.3125 -2.5042 4.5359 1.5857 -2.442 5.1659 0.1045 0.1622 0.138 0.0068 -0.0815 -0.2333 0.0913 0.0893 -0.023 0.2111 0.0279 -0.062 0.1811 -0.0912 0.3142 18.3724 185.0313 47.6932 37 7.4041 14.0685 4.0574 38.1879 9.1756 2.5354 -0.3081 -0.1619 0.2053 1.1221 0.3102 1.3349 0.0978 0.0439 -0.0021 0.2965 0.0513 0.0528 0.2195 -0.0332 0.4615 22.4184 161.7311 61.2109 38 5.3395 11.172 2.9083 31.6281 5.9973 1.6307 0.2348 -0.2528 0.4329 1.1764 -0.3957 0.61 0.1971 -0.1286 0.1609 0.2316 -0.0215 -0.0258 0.1903 -0.0295 0.3263 12.7518 133.8931 55.8005 39 1.4189 5.2632 1.0384 26.3792 5.9864 2.6824 -0.3003 0.1581 0.3444 -0.516 0.2212 0.9326 -0.0751 -0.2803 0.079 0.1725 -0.0351 -0.0734 0.1841 -0.0113 0.2639 15.3688 134.2869 47.0986 40 10.7245 14.8625 5.3437 29.4061 8.2991 2.7562 -0.5335 0.2537 0.157 -1.0919 0.4817 0.2028 -0.2955 0.1361 0.0518 0.1521 -0.0025 -0.005 0.2507 -0.0213 0.1568 28.1223 161.226 53.469 41 1.4701 -0.7229 2.687 0.6539 -1.3333 4.9399 -0.089 0.1218 0.0559 0.0393 -0.0191 -0.3139 -0.1419 0.1617 0.1081 0.123 -0.0034 -0.0076 0.1696 -0.0533 0.3213 21.0719 187.0358 46.3902 42 9.3748 4.4496 -6.0216 2.201 -2.7341 4.576 0.0832 -0.3269 0.4175 0.1 -0.0049 0.1908 0.2377 0.3542 -0.0782 0.1705 0.0864 0.0196 0.2616 -0.0606 0.2017 0.8989 185.6719 57.8771 43 2.8275 -5.1444 -3.8975 35.9764 14.8791 7.6538 -0.1238 -0.0284 -0.0546 -1.2328 -0.2307 1.0086 -0.2609 -0.0331 0.3545 0.2944 0.0394 0.0155 0.0977 0.0359 0.1389 -16.0313 163.9146 59.7551 44 5.3582 5.0924 0.7863 5.0247 0.7216 0.1189 -0.3653 0.6275 0.7795 -0.054 0.3363 1.0482 -0.0816 0.1225 0.0289 0.7717 -0.243 0.3014 0.3502 -0.2865 0.6371 -12.639 138.1017 47.1896 45 1.2071 -1.7344 -1.3115 15.7023 10.4813 7.1637 -0.0698 -0.233 -0.1695 -1.3765 0.6076 -0.6692 -0.7734 0.4558 -0.5377 0.4773 -0.0154 0.23 0.0562 -0.0249 0.4119 -3.8854 136.2466 50.6515 46 2.4002 -4.1432 -3.9967 24.9337 9.4213 7.0213 -0.1737 -0.752 0.2446 -0.1035 0.7917 -1.6548 0.1947 1.1569 -0.618 0.1361 0.1421 0.0386 0.3237 0.0299 0.2582 -8.9633 161.9906 66.1422 47 3.8418 -0.0884 -2.2548 1.105 0.3467 1.4068 -0.0909 -0.2507 -0.0259 0.1879 0.095 -0.1266 0.0754 0.1552 -0.0041 0.2551 0.1148 -0.058 0.2293 -0.0266 0.1149 0.8228 186.3165 61.1861
精密化 TLSグループ 大きな表を表示 (5 x 48) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A2 - 23 2 X-RAY DIFFRACTION 2 A24 - 43 3 X-RAY DIFFRACTION 3 A44 - 62 4 X-RAY DIFFRACTION 4 A63 - 83 5 X-RAY DIFFRACTION 5 A84 - 103 6 X-RAY DIFFRACTION 6 A104 - 144 7 X-RAY DIFFRACTION 7 B2 - 23 8 X-RAY DIFFRACTION 8 B24 - 43 9 X-RAY DIFFRACTION 9 B44 - 62 10 X-RAY DIFFRACTION 10 B63 - 83 11 X-RAY DIFFRACTION 11 B84 - 103 12 X-RAY DIFFRACTION 12 B104 - 144 13 X-RAY DIFFRACTION 12 C2 - 23 14 X-RAY DIFFRACTION 13 C24 - 43 15 X-RAY DIFFRACTION 14 C44 - 62 16 X-RAY DIFFRACTION 15 C63 - 83 17 X-RAY DIFFRACTION 16 C84 - 103 18 X-RAY DIFFRACTION 17 C104 - 144 19 X-RAY DIFFRACTION 18 D2 - 23 20 X-RAY DIFFRACTION 19 D24 - 43 21 X-RAY DIFFRACTION 20 D44 - 62 22 X-RAY DIFFRACTION 21 D63 - 83 23 X-RAY DIFFRACTION 22 D84 - 103 24 X-RAY DIFFRACTION 23 D104 - 144 25 X-RAY DIFFRACTION 24 E2 - 23 26 X-RAY DIFFRACTION 25 E24 - 43 27 X-RAY DIFFRACTION 26 E44 - 62 28 X-RAY DIFFRACTION 27 E63 - 83 29 X-RAY DIFFRACTION 28 E84 - 103 30 X-RAY DIFFRACTION 29 E104 - 144 31 X-RAY DIFFRACTION 30 F2 - 23 32 X-RAY DIFFRACTION 31 F24 - 43 33 X-RAY DIFFRACTION 32 F44 - 62 34 X-RAY DIFFRACTION 33 F63 - 83 35 X-RAY DIFFRACTION 34 F84 - 103 36 X-RAY DIFFRACTION 35 F104 - 144 37 X-RAY DIFFRACTION 36 G2 - 23 38 X-RAY DIFFRACTION 37 G24 - 43 39 X-RAY DIFFRACTION 38 G44 - 62 40 X-RAY DIFFRACTION 39 G63 - 83 41 X-RAY DIFFRACTION 40 G84 - 103 42 X-RAY DIFFRACTION 41 G104 - 144 43 X-RAY DIFFRACTION 42 H2 - 23 44 X-RAY DIFFRACTION 43 H24 - 43 45 X-RAY DIFFRACTION 44 H44 - 62 46 X-RAY DIFFRACTION 45 H63 - 83 47 X-RAY DIFFRACTION 46 H84 - 103 48 X-RAY DIFFRACTION 47 H104 - 144