ソフトウェア 名称 バージョン 分類 NB REFMAC5.5.0102精密化 Show PDB_EXTRACT3.1 データ抽出 Show HKL-2000データ収集 HKL-2000データ削減 HKL-2000データスケーリング PHASER位相決定
精密化 解像度 : 3.6→20 Å / Cor.coef. Fo :Fc : 0.934 / Cor.coef. Fo :Fc free : 0.891 / Occupancy max : 1 / Occupancy min : 1 / SU B : 79.886 / SU ML : 0.542 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R Free : 0.695 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLYRfactor 反射数 %反射 Selection details Rfree 0.3038 1985 5.1 % RANDOM Rwork 0.2475 37298 - - obs 0.2502 39283 93.97 % -
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 : 1.4 Å / 溶媒モデル : MASK原子変位パラメータ Biso max : 119.77 Å2 / Biso mean : 144.356 Å2 / Biso min : 20 Å2 Baniso -1 Baniso -2 Baniso -3 1- 4.72 Å2 2.36 Å2 0 Å2 2- - 4.72 Å2 0 Å2 3- - - -7.08 Å2
精密化ステップ サイクル : LAST / 解像度 : 3.6→20 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 13938 0 0 0 13938
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.013 0.022 14181 X-RAY DIFFRACTION r_angle_refined_deg1.558 1.968 19301 X-RAY DIFFRACTION r_dihedral_angle_1_deg7.032 5 1837 X-RAY DIFFRACTION r_dihedral_angle_2_deg40.341 24.828 582 X-RAY DIFFRACTION r_dihedral_angle_3_deg22.049 15 2291 X-RAY DIFFRACTION r_dihedral_angle_4_deg19.929 15 64 X-RAY DIFFRACTION r_chiral_restr0.1 0.2 2318 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.021 10601 X-RAY DIFFRACTION r_mcbond_it0.468 1.5 9193 X-RAY DIFFRACTION r_mcangle_it0.9 2 14783 X-RAY DIFFRACTION r_scbond_it1.071 3 4988 X-RAY DIFFRACTION r_scangle_it1.946 4.5 4518
LS精密化 シェル 解像度 : 3.6→3.69 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.386 80 - Rwork 0.368 1558 - all - 1638 - obs - - 55.19 %
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 0.7885 -0.3832 0.1593 0.8853 0.3376 0.538 -0.0468 -0.237 0.108 0.3278 0.0664 0.2411 -0.1427 -0.374 -0.0195 0.9006 0.1432 -0.0101 1.1487 -0.0569 1.0677 -75.9602 24.9223 2.2724 2 4.3669 -0.2437 0.8482 2.2398 0.8639 4.0348 -0.3383 -0.1448 -0.0615 0.3668 0.3074 -0.1339 0.1639 -0.2512 0.0309 0.5462 0.1413 -0.1258 0.8005 -0.0144 0.4996 -55.5917 20.4421 -4.1011 3 0.1993 0.661 -0.5182 38.6744 -32.1476 26.7359 -0.1837 0.2414 -0.8079 3.0566 0.2365 -0.1704 -2.6003 -0.2647 -0.0528 0.9053 -0.5992 0.5378 1.6321 -0.6726 3.5629 -81.0701 3.6834 -1.0702 4 4.106 2.4855 -0.8264 5.8281 -1.7863 4.1794 -0.0367 -0.3711 0.5477 0.3916 0.0383 0.1624 -0.5577 -0.8536 -0.0016 0.4665 0.3063 -0.1438 0.8252 -0.1152 0.737 -63.5995 28.9473 0.7872 5 2.5188 -1.1299 -2.0341 1.726 -1.6427 7.3825 0.1544 0.4055 0.4772 0.0405 0.1559 -0.0387 -0.1468 -0.8039 -0.3103 0.7192 0.3283 -0.1292 0.8842 -0.0077 1.0278 -74.0842 38.3612 -8.5678 6 2.3834 1.3424 0.4514 2.8179 -1.0975 1.1296 -0.2368 -0.1298 0.059 -0.3026 0.2832 0.3951 -0.0471 -0.6485 -0.0464 0.7141 0.3123 -0.1319 1.1427 -0.1171 0.9361 -76.7416 29.6251 -6.3441 7 6.7227 0.2583 -0.1215 1.1318 1.093 5.2124 0.0313 0.1329 0.3172 0.1351 -0.1211 -0.3107 -0.5901 0.1046 0.0898 0.4155 0.0593 -0.1729 0.8455 -0.008 0.4484 -56.4685 23.1425 -25.6704 8 5.1489 -1.5347 3.8779 4.93 2.9188 6.7385 -0.2842 -0.2142 0.4534 0.0964 0.0431 -0.465 -0.1729 -0.1752 0.2411 0.3354 0.0133 -0.0092 0.8274 0.0131 0.4448 -56.6129 19.777 -36.3942 9 12.6762 2.0398 2.5575 3.6199 -2.0924 4.2954 0.0433 0.4737 -0.5161 -0.2223 0.0631 -0.4314 0.3991 0.0712 -0.1064 0.3958 0.0808 0.0872 0.7804 -0.1223 0.6316 -55.1233 12.7857 -41.0361 10 8.2687 -7.31 1.8058 16.8053 -0.8025 1.556 -0.3707 -0.0053 -0.204 0.6912 0.0992 -0.2259 0.2004 -0.1011 0.2714 0.4822 0.0179 0.0962 0.6823 -0.0049 0.5681 -54.2198 10.2505 -43.6731 11 4.6764 0.454 0.791 4.9871 1.7985 2.5653 -0.1738 0.056 0.0352 -0.5375 0.2844 -0.0655 -0.1102 -0.3232 -0.1106 0.8746 -0.1382 -0.0477 1.3621 0.0314 0.7879 -32.0823 0.1865 -102.2818 12 2.5654 -0.1285 0.2444 2.9549 -0.3381 2.0502 0.0316 0.0372 0.2271 -0.0507 0.0268 -0.1302 -0.0344 -0.0271 -0.0585 0.2233 -0.0829 -0.0002 0.9006 0.1331 0.6446 -20.2957 16.2033 -73.1976 13 6.9391 2.7113 2.6235 4.1344 1.8135 2.1909 -0.2234 0.481 -0.2059 -0.3892 0.1841 -0.0212 -0.1577 -0.0166 0.0392 0.6261 -0.0247 0.0072 0.9536 0.2024 0.4893 -27.3036 15.172 -88.4027 14 3.7223 2.3571 -0.5551 3.8135 -1.1058 3.3014 0.0708 0.0905 -0.1431 -0.2145 -0.0107 -0.0574 -0.0079 0.1669 -0.0601 0.1436 -0.0394 0.003 0.9876 0.0351 0.646 -12.3877 11.0079 -73.6235 15 0.9941 0.0586 1.0555 2.3683 0.3578 1.5215 0.1764 0.1656 -0.4782 -0.4059 -0.0395 0.4716 0.5843 0.0898 -0.1369 0.6487 -0.0677 0.1565 1.0644 0.0294 1.0345 -20.7452 -3.4121 -78.2479 16 3.0048 -2.6419 1.4172 3.5194 0.4071 3.2183 0.2632 0.1799 -0.2885 -0.259 0.0291 0.076 0.267 -0.0833 -0.2923 0.3182 -0.1959 0.0845 1.0445 0.2597 0.725 -24.9442 1.6924 -80.0525 17 5.9009 -0.1473 -0.7869 5.0534 0.5826 3.7347 -0.1936 -0.202 -0.0742 0.2878 -0.0165 -0.1492 -0.253 0.2525 0.2102 0.2426 -0.0136 -0.0055 0.8282 0.1309 0.6386 -35.2453 14.2296 -59.1529 18 5.8571 0.3879 0.6839 7.2631 1.876 7.2526 -0.3264 0.0221 0.381 -0.3973 0.0852 -0.0115 0.1956 -0.0485 0.2413 0.2481 0.0109 0.1501 0.7394 0.1363 0.5219 -45.7833 10.5363 -51.9011 19 10.9168 4.9654 8.2567 2.2604 3.7617 6.268 -0.24 0.3138 0.4127 -0.0765 0.0312 0.1648 -0.1412 0.0752 0.2088 0.502 0.0857 0.1412 1.1557 0.1375 0.98 -43.2919 13.3618 -44.091 20 9.3857 -9.3521 0.3952 9.4567 0.0913 4.3313 0.4101 0.7265 0.4651 -0.6362 -0.5654 -0.499 -0.3423 0.4768 0.1553 0.4922 -0.1217 0.0505 0.72 0.0335 0.7944 -56.22 13.9174 -48.8632 21 0.9197 2.555 0.0059 7.1692 0.0168 0.0029 -0.2809 -0.0297 0.1353 -0.561 0.2194 0.4044 -0.0091 0.0068 0.0615 1.5921 0.0669 0.0691 2.0733 0.0555 1.6108 -52.7245 56.8263 -80.5816 22 1.68 0.5561 0.589 1.1167 0.1016 1.0186 -0.0511 -0.1901 0.5012 -0.1933 0.2014 -0.2289 -0.6878 0.0175 -0.1504 1.0383 0.0026 -0.0194 0.9801 0.1598 1.2388 -70.9167 54.3741 -53.0073 23 0.2365 0.2727 0.5236 1.8717 1.1387 2.132 0.1034 0.2072 0.2525 -0.3917 -0.3057 -0.259 -0.2893 -0.2477 0.2023 1.1983 0.1307 -0.0075 1.0566 0.3159 1.2938 -73.5959 53.3587 -65.7439 24 6.4907 0.838 0.557 0.215 0.1559 0.1557 0.0747 0.598 0.5484 -0.1458 0.0465 -0.2706 -0.3318 0.0969 -0.1211 1.4415 -0.0032 -0.03 1.2196 0.1946 1.3679 -67.8585 60.6219 -59.7831 25 0.7482 1.642 0.2793 4.0633 0.3907 2.3075 0.1431 -0.1089 0.0485 -0.2715 -0.3405 -0.2222 -0.7348 0.3178 0.1974 1.3093 -0.022 0.0612 1.0344 -0.0353 1.3451 -64.8684 57.7776 -42.6365 26 1.6581 0.5644 -1.0973 0.912 0.0742 1.2221 0.1729 -0.0857 0.0146 -0.2077 -0.0999 -0.0166 -0.0728 0.439 -0.073 1.1468 -0.0435 -0.0974 1.1172 0.0512 1.4261 -54.6811 52.4977 -52.7675 27 0.3281 0.0352 -0.2046 3.808 0.0947 0.2322 0.4523 -0.2127 0.3346 0.439 -0.4828 -0.0019 -0.523 0.1325 0.0305 1.3316 -0.204 -0.0953 1.0658 0.0701 0.9687 -73.1342 46.2586 -43.5024 28 2.8556 0.5367 -1.3494 9.0797 -1.1766 3.5708 -0.1558 0.2496 0.4676 -0.1896 0.265 -0.0391 -0.0429 -0.2192 -0.1092 0.2686 -0.0024 -0.0979 0.7869 0.0294 0.6864 -76.2469 25.8903 -47.0172 29 15.7493 0.3864 -2.5296 0.3682 0.3686 1.7773 0.266 0.1212 0.1537 -0.3789 -0.2592 -0.2734 -0.6032 -0.4262 -0.0068 0.5739 0.0394 0.1188 0.8131 0.154 0.8575 -78.7228 15.6434 -48.115 30 9.5246 4.5057 3.4406 7.2538 6.2133 5.3552 -0.1743 -0.007 -0.1931 -0.0412 0.1489 0.01 -0.0378 0.0702 0.0254 0.5123 0.0119 -0.0135 0.5792 0.1843 0.7377 -79.5455 13.259 -46.4036 31 4.425 -0.2749 1.4382 3.2334 0.4395 8.0738 0.027 0.3818 -0.5406 -0.2513 0.1593 0.2432 1.1019 -0.0181 -0.1863 0.737 0.1373 0.0291 0.9907 0.1695 0.7782 -102.3758 -41.9469 -23.6493 32 4.031 -0.2772 0.5368 1.7072 0.4985 2.1924 -0.0981 -0.3132 0.1549 -0.1456 0.0214 0.1949 0.018 -0.1166 0.0766 0.2716 0.0077 0.076 0.8255 0.2078 0.5487 -113.9598 -9.2593 -30.1108 33 3.4968 -1.1237 0.4455 4.4818 1.0424 1.0157 0.1402 -0.1398 0.3141 0.0963 -0.0419 -0.5731 0.2503 0.0821 -0.0983 0.3713 0.1055 0.0189 0.9519 0.2573 0.4927 -106.3096 -16.2984 -19.0418 34 1.3227 -0.674 0.2537 1.5941 0.508 1.1342 -0.1933 -0.0253 -0.1495 0.2918 -0.1048 0.3861 0.2535 -0.089 0.2981 0.2984 0.0342 0.1008 0.9709 0.2381 0.5854 -117.5667 -17.4292 -27.2424 35 4.1677 -4.3632 -1.6096 4.7202 1.7982 1.0276 0.2481 0.3231 -0.1468 -0.351 -0.1641 -0.1467 0.3906 0.1174 -0.0841 1.0434 -0.0577 0.2399 1.2052 0.0692 0.792 -111.193 -23.3611 -48.5211 36 3.0856 -2.0587 2.2217 3.1296 -0.292 2.466 0.1887 0.4595 -0.0521 -0.0315 -0.1113 -0.1089 0.3388 0.345 -0.0774 0.4434 0.0258 0.1746 0.9966 0.1731 0.5855 -109.9487 -26.2154 -33.2391 37 3.1354 2.1092 0.1894 3.4168 0.6427 1.1 -0.0463 -0.0637 0.27 -0.1448 0.1236 0.2408 -0.0316 -0.1748 -0.0773 0.3273 0.0428 -0.0212 0.8939 0.1802 0.4849 -104.0716 -3.021 -36.5677 38 7.1113 -1.7121 -0.6853 5.7296 0.1587 5.6739 -0.22 -0.1432 0.4946 0.066 0.2112 -0.361 0.102 -0.1141 0.0088 0.2412 -0.0905 0.0573 0.6976 0.1157 0.5086 -88.8323 5.8732 -41.9922 39 3.6474 -2.7606 -2.5522 7.8477 1.7943 1.8036 -0.2122 0.1423 -0.1546 -0.8623 0.0435 0.2364 0.092 -0.0915 0.1687 0.7113 -0.0648 -0.1402 0.7975 0.184 0.8098 -89.1974 13.4328 -44.043 40 7.5764 1.0238 -0.6212 2.9644 0.5388 0.1939 0.0486 -0.1682 -0.3625 0.1715 -0.0052 -0.3122 0.0802 0 -0.0435 0.5044 0.0219 0.0511 0.6059 0.0944 0.7663 -77.847 9.9675 -42.0059
精密化 TLSグループ 大きな表を表示 (5 x 40) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A24 - 106 2 X-RAY DIFFRACTION 2 A107 - 193 3 X-RAY DIFFRACTION 3 A207 - 210 4 X-RAY DIFFRACTION 4 A218 - 266 5 X-RAY DIFFRACTION 5 A267 - 308 6 X-RAY DIFFRACTION 6 A309 - 391 7 X-RAY DIFFRACTION 7 A392 - 448 8 X-RAY DIFFRACTION 8 A449 - 481 9 X-RAY DIFFRACTION 9 A482 - 495 10 X-RAY DIFFRACTION 10 A496 - 497 11 X-RAY DIFFRACTION 11 B18 - 67 12 X-RAY DIFFRACTION 12 B76 - 169 13 X-RAY DIFFRACTION 13 B170 - 241 14 X-RAY DIFFRACTION 14 B242 - 286 15 X-RAY DIFFRACTION 15 B287 - 357 16 X-RAY DIFFRACTION 16 B358 - 391 17 X-RAY DIFFRACTION 17 B392 - 451 18 X-RAY DIFFRACTION 18 B452 - 489 19 X-RAY DIFFRACTION 19 B490 - 496 20 X-RAY DIFFRACTION 20 B497 - 498 21 X-RAY DIFFRACTION 21 C26 - 50 22 X-RAY DIFFRACTION 22 C51 - 153 23 X-RAY DIFFRACTION 23 C154 - 189 24 X-RAY DIFFRACTION 24 C219 - 254 25 X-RAY DIFFRACTION 25 C255 - 299 26 X-RAY DIFFRACTION 26 C300 - 373 27 X-RAY DIFFRACTION 27 C374 - 424 28 X-RAY DIFFRACTION 28 C425 - 481 29 X-RAY DIFFRACTION 29 C482 - 494 30 X-RAY DIFFRACTION 30 C495 - 497 31 X-RAY DIFFRACTION 31 D22 - 68 32 X-RAY DIFFRACTION 32 D76 - 144 33 X-RAY DIFFRACTION 33 D145 - 193 34 X-RAY DIFFRACTION 34 D216 - 285 35 X-RAY DIFFRACTION 35 D286 - 322 36 X-RAY DIFFRACTION 36 D323 - 376 37 X-RAY DIFFRACTION 37 D377 - 445 38 X-RAY DIFFRACTION 38 D446 - 487 39 X-RAY DIFFRACTION 39 D488 - 496 40 X-RAY DIFFRACTION 40 D497 - 498