ソフトウェア 名称 バージョン 分類 MxDCデータ収集 PHASERfor MR 2.1位相決定 REFMAC5.5.0109精密化 HKL-2000データ削減 HKL-2000データスケーリング
精密化 構造決定の手法 : 分子置換開始モデル : 3BFO , Chain A, C-terminal Domain (residues 326-549)解像度 : 2.37→50 Å / Cor.coef. Fo :Fc : 0.943 / Cor.coef. Fo :Fc free : 0.926 / SU B : 14.691 / SU ML : 0.159 / 交差検証法 : THROUGHOUT / ESU R : 0.311 / ESU R Free : 0.227 / 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 0.24052 4806 5 % RANDOM Rwork 0.20571 - - - obs 0.20748 91450 98.16 % - all - 95998 - -
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 mean : 48.998 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.34 Å2 0 Å2 0 Å2 2- - 1.1 Å2 0 Å2 3- - - -0.76 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.37→50 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 13685 0 0 257 13942
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_d0.01 0.022 13855 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.135 1.977 18582 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg5.31 5 1787 X-RAY DIFFRACTION r_dihedral_angle_2_deg35.545 25.395 532 X-RAY DIFFRACTION r_dihedral_angle_3_deg16.322 15 2658 X-RAY DIFFRACTION r_dihedral_angle_4_deg13.573 15 46 X-RAY DIFFRACTION r_chiral_restr0.074 0.2 2110 X-RAY DIFFRACTION r_gen_planes_refined0.005 0.02 9989 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_it0.443 1.5 8884 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it0.888 2 14224 X-RAY DIFFRACTION r_scbond_it1.648 3 4971 X-RAY DIFFRACTION r_scangle_it2.736 4.5 4357 X-RAY DIFFRACTION r_rigid_bond_restrX-RAY DIFFRACTION r_sphericity_freeX-RAY DIFFRACTION r_sphericity_bonded
LS精密化 シェル 解像度 : 2.37→2.428 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.293 263 - Rwork 0.238 5440 - obs - - 79.43 %
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 3.5257 1.6764 0.9739 16.6362 3.688 5.5837 -0.2303 0.1847 -0.1157 -0.9839 0.3173 -0.3592 -0.1812 0.124 -0.0871 0.0687 -0.013 0.0472 0.2037 0.0018 0.1324 -46.8791 -39.213 19.9048 2 2.3796 1.4354 0.3698 1.3174 -0.2147 0.9875 -0.0191 -0.0125 -0.1952 -0.1196 -0.0012 -0.2719 -0.0521 0.0758 0.0204 0.0922 -0.0106 0.0431 0.0992 -0.0382 0.1211 -45.8092 -40.6488 25.3521 3 2.4807 1.767 0.724 3.3633 0.1325 3.1806 0.0316 -0.0704 0.0046 0.1564 -0.034 -0.0765 -0.0275 -0.0337 0.0024 0.0317 0.0107 0.0126 0.1044 -0.0426 0.0424 -56.6728 -40.5466 27.0193 4 0.1993 0.0706 0.8991 0.0595 0.2192 7.4897 0.0373 0.1074 0.0327 -0.0429 0.0464 0.1098 -0.2445 -0.4225 -0.0837 0.3091 0.0817 -0.0734 0.374 -0.0441 0.3465 -55.7888 -76.5766 14.7323 5 1.4773 0.1448 0.042 2.7715 -0.283 1.2992 0.0146 -0.1112 0.1346 0.2196 -0.0383 0.0859 -0.136 -0.1302 0.0237 0.0583 0.0239 0.0029 0.229 -0.0511 0.0346 -61.6626 -42.0232 27.7686 6 2.8717 4.6609 -0.5063 12.8468 -0.2979 4.7381 -0.0441 -0.0311 0.2663 0.6377 -0.0794 -0.7288 -0.5659 0.8354 0.1235 0.2904 -0.046 -0.0795 0.4889 0.0768 0.459 -52.8861 -22.5957 3.9386 7 2.355 0.7408 -0.195 3.0061 -1.7558 4.6521 -0.0232 -0.2125 0.2452 0.2454 -0.1485 -0.2575 -0.5547 0.3178 0.1718 0.1494 0.0352 -0.0277 0.206 -0.0176 0.1518 -64.4528 -24.9927 0.9918 8 0.2822 -0.724 -1.3762 2.1084 3.8983 7.2757 -0.0359 0.0604 0.033 -0.1089 0.0677 0.0167 -0.0273 0.0997 -0.0318 0.5086 0.0435 -0.0943 0.398 -0.0008 0.2831 -67.8926 -60.6348 10.8394 9 1.2967 0.5005 -0.0147 2.6612 -1.7621 3.5794 -0.0044 -0.0007 0.2365 0.0053 0.078 0.1545 -0.4555 -0.2928 -0.0735 0.1466 0.0916 -0.0077 0.2435 -0.0642 0.1535 -73.7413 -28.2493 -0.5306 10 9.9422 -1.1648 -0.8632 8.2722 1.1343 3.9591 -0.3305 -0.1032 1.0556 0.3162 0.158 -0.9805 -0.6528 -0.0794 0.1725 0.842 -0.1157 -0.0692 0.5632 0.1115 0.6762 -55.4717 -9.2315 -3.771 11 4.2213 1.6016 -0.6501 3.2001 -0.1385 4.9927 0.0133 -0.2613 0.0662 0.4283 -0.0606 -0.341 -0.0784 0.2996 0.0473 0.1038 0.047 -0.0523 0.2947 0.0271 0.1994 -47.9472 -24.3396 -24.7772 12 3.7269 0.766 -0.5835 2.5947 0.2089 3.1928 -0.0191 -0.2877 0.0491 0.0691 -0.1795 -0.0478 0.0135 0.148 0.1986 0.0702 0.062 -0.0089 0.1099 0.0266 0.0581 -58.4912 -28.3112 -29.1661 13 1.974 -5.0561 -0.229 13.0909 0.4422 0.1871 0.0166 0.0367 -0.0482 -0.2775 -0.0351 0.0676 0.2853 -0.0411 0.0185 0.5293 -0.0218 -0.038 0.3493 -0.0236 0.235 -74.0797 -50.3608 -5.9266 14 3.3776 1.1658 -0.9324 1.7143 -0.4734 2.2666 -0.0772 0.2524 0.0475 -0.1971 0.0001 -0.0385 -0.0533 -0.1572 0.0771 0.1315 0.0897 -0.0224 0.0954 0.003 0.0894 -64.8217 -30.6456 -35.2493 15 4.5295 -0.73 7.3452 0.1338 -1.2132 12.0731 -0.2382 -0.1864 0.1491 0.0879 0.1291 -0.0095 -0.6434 -0.358 0.1091 0.4201 0.0413 0.0524 0.5669 0.103 0.4148 -41.6882 -18.8333 -32.9987 16 5.7546 1.8386 -2.7016 4.1067 -2.032 2.9311 0.2539 -0.5804 0.65 0.3921 -0.2828 -0.5869 -0.8731 0.5748 0.0289 0.5677 -0.0301 -0.0002 0.6131 -0.1249 0.7119 -33.3276 -39.914 -40.5785 17 3.3459 0.1623 -0.8378 1.8011 -0.1311 2.8422 0.2959 -0.2716 1.1204 -0.0349 -0.0554 -0.3866 -0.8045 0.3339 -0.2404 0.418 0.0386 0.1396 0.2701 -0.0114 0.5771 -38.1984 -40.4171 -46.6594 18 4.1887 -0.0516 1.6934 3.8876 -0.2143 1.2278 0.2171 -0.2873 0.4246 -0.3529 -0.1388 -0.2536 -0.0614 0.2033 -0.0783 0.2738 0.0121 0.1908 0.3005 -0.0936 0.2785 -40.1513 -50.6198 -49.0847 19 0.1704 -1.066 0.6463 8.4072 -5.3486 3.4614 -0.035 -0.0362 -0.1127 -0.2783 -0.003 0.0528 0.3405 0.0209 0.038 0.4906 0.0621 0.1125 0.2917 0.0223 0.3785 -68.8012 -52.545 -26.1443 20 4.3121 -0.8163 -1.5183 2.1873 0.4359 2.5108 0.2223 0.3122 0.3601 -0.3391 -0.162 -0.4972 -0.2831 0.2101 -0.0603 0.3285 0.0831 0.0525 0.201 0.0778 0.2259 -41.152 -50.9274 -53.7795 21 7.5368 3.6872 0.2866 3.6219 0.345 2.6446 0.0875 -0.1674 0.8753 0.0764 -0.2097 -0.3573 -0.5464 0.445 0.1222 0.4112 -0.0323 -0.0779 0.3444 0.0597 0.6175 -16.8838 -60.7137 -37.5533 22 2.9933 0.1113 1.5369 2.8637 -0.3108 2.102 -0.0764 0.0685 0.7006 -0.0896 -0.2116 -0.6031 -0.198 0.4102 0.288 0.1634 0.055 0.0676 0.1911 0.0591 0.3392 -19.7573 -70.7283 -42.118 23 0.4156 0.3551 -1.4514 0.5469 -1.6676 6.0459 -0.0312 -0.0973 -0.1125 0.0364 0.1445 0.1674 0.3244 0.0139 -0.1132 0.4565 0.0984 0.0703 0.3524 0.1171 0.4678 -56.0681 -66.0048 -37.1101 24 3.4719 -0.424 0.7388 2.6957 -0.7474 2.4255 0.025 0.3084 -0.0416 -0.3502 -0.2071 -0.4108 0.1184 0.383 0.1821 0.2143 0.0386 0.0911 0.1189 0.044 0.0829 -24.1324 -79.8257 -44.8326 25 48.4934 4.9058 -3.991 0.5953 -0.3716 0.3565 0.4994 -1.3542 1.3887 -0.1001 -0.2704 -0.1853 -0.1793 0.248 -0.229 0.9314 -0.5579 0.113 1.6126 0.5858 1.3693 -2.484 -68.6893 -40.0439 26 5.7157 0.8194 0.7738 2.8715 -0.952 4.305 -0.0414 0.2047 0.9231 -0.1143 -0.1013 -0.1589 -0.503 0.1204 0.1427 0.3028 -0.016 -0.0223 0.0797 -0.0234 0.2842 -8.0568 -77.2582 -14.3519 27 3.6282 1.1738 1.3491 2.1198 0.0997 3.5177 -0.1123 0.1022 0.3756 -0.1219 -0.0445 -0.051 -0.1826 -0.023 0.1568 0.0986 0.0412 0.0068 0.0257 0.019 0.0679 -13.7445 -87.8627 -16.2924 28 7.5908 -2.3549 -5.9954 0.7502 1.822 4.8971 -0.1217 -0.2794 -0.1722 0.0728 0.1283 0.1332 0.0797 -0.0169 -0.0067 0.3074 0.0367 0.0793 0.3914 0.136 0.3535 -44.6632 -81.9409 -32.2517 29 3.8266 0.2232 2.5786 1.0266 -0.2393 3.0607 0.1217 0.0048 -0.1238 -0.063 -0.0341 -0.0552 0.2086 0.1113 -0.0876 0.1026 0.0328 0.0453 0.0213 0.0038 0.0439 -15.5903 -96.2879 -15.3448 30 7.4489 -1.7056 0.0717 9.5477 2.0086 3.6316 0.0289 -0.0993 1.1288 0.2503 -0.0715 -0.7193 -0.2721 0.2905 0.0426 0.2399 -0.0519 -0.0061 0.3215 0.009 0.3105 3.5234 -82.6803 -6.6883 31 7.1935 1.3606 1.8961 3.5615 1.5462 5.6213 -0.0421 0.2301 0.5695 -0.0407 -0.0358 -0.4799 -0.407 1.0131 0.0779 0.3567 -0.1662 0.01 0.4046 -0.0145 0.326 -11.4444 -77.9893 12.8572 32 2.9856 0.3619 -0.248 2.563 0.5742 4.296 0.0647 -0.0205 0.0068 0.0311 0.0144 -0.3012 -0.2508 0.6713 -0.0791 0.0919 -0.0472 -0.0284 0.1624 -0.0234 0.0569 -19.1382 -87.0326 14.456 33 7.3062 -5.7241 -2.4135 4.4926 1.8853 0.8305 0.1581 0.2118 -0.0211 -0.0939 -0.1474 0.0479 -0.0747 -0.1826 -0.0108 0.2334 0.0379 0.0233 0.3979 0.0781 0.1757 -40.4719 -90.4319 -15.3992 34 2.0861 -0.0088 0.4469 1.3997 0.1721 3.7396 0.0638 -0.1986 -0.1019 0.174 0.0532 -0.2409 0.33 0.393 -0.117 0.1039 0.0202 -0.0174 0.1248 0.0309 0.0946 -25.7701 -94.1116 15.662 35 7.3196 -0.3103 -0.2427 9.3599 -5.5523 6.6413 0.1728 -0.4521 0.0423 0.4956 -0.3748 -0.5706 -0.3295 0.9662 0.202 0.5406 -0.1687 -0.1823 0.8192 -0.1372 0.4401 -7.0455 -78.1576 27.4816 36 4.4802 1.8949 4.3826 5.2284 2.6823 6.2015 -0.1526 0.3229 0.2695 -0.2127 0.1808 -0.6212 -0.4786 0.4566 -0.0282 0.3289 -0.076 -0.03 0.2309 0.0112 0.3337 -26.9793 -61.1488 26.6853 37 2.4205 0.192 0.1831 3.6876 0.5062 1.8211 -0.2866 -0.0895 0.1788 0.1034 0.2005 -0.3574 -0.1703 0.1167 0.0861 0.2248 0.0007 -0.0641 0.0972 -0.048 0.0716 -35.4324 -65.7775 32.7242 38 3.0371 -0.4587 0.7258 4.7129 0.1075 11.01 0.1814 -0.0493 0.0362 0.0858 -0.1725 -0.1337 -0.1228 0.107 -0.0089 0.1599 -0.0074 0.0378 0.308 0.0384 0.1748 -48.2478 -85.1992 0.7347 39 0.266 -0.5046 -0.0838 1.9829 1.4649 1.7728 -0.0106 -0.0653 -0.0135 0.0472 0.0928 0.0052 -0.0279 -0.0351 -0.0822 0.1279 -0.0488 0.0157 0.1037 0.0312 0.0618 -41.3463 -86.8525 19.9146 40 3.6048 0.9535 0.7395 3.7727 0.6703 1.5424 -0.1947 -0.4165 0.4526 0.3397 0.03 -0.2238 -0.2378 -0.009 0.1647 0.3321 0.0925 -0.1014 0.2393 -0.0715 0.1467 -41.5258 -61.6821 38.5539
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 A56 - 85 2 X-RAY DIFFRACTION 2 A86 - 122 3 X-RAY DIFFRACTION 3 A123 - 174 4 X-RAY DIFFRACTION 4 A175 - 210 5 X-RAY DIFFRACTION 5 A211 - 291 6 X-RAY DIFFRACTION 6 B57 - 103 7 X-RAY DIFFRACTION 7 B104 - 173 8 X-RAY DIFFRACTION 8 B174 - 210 9 X-RAY DIFFRACTION 9 B211 - 277 10 X-RAY DIFFRACTION 10 B278 - 290 11 X-RAY DIFFRACTION 11 C57 - 109 12 X-RAY DIFFRACTION 12 C110 - 175 13 X-RAY DIFFRACTION 13 C176 - 215 14 X-RAY DIFFRACTION 14 C216 - 277 15 X-RAY DIFFRACTION 15 C278 - 295 16 X-RAY DIFFRACTION 16 D57 - 99 17 X-RAY DIFFRACTION 17 D100 - 132 18 X-RAY DIFFRACTION 18 D133 - 175 19 X-RAY DIFFRACTION 19 D176 - 215 20 X-RAY DIFFRACTION 20 D216 - 290 21 X-RAY DIFFRACTION 21 E57 - 99 22 X-RAY DIFFRACTION 22 E100 - 173 23 X-RAY DIFFRACTION 23 E174 - 215 24 X-RAY DIFFRACTION 24 E216 - 277 25 X-RAY DIFFRACTION 25 E278 - 290 26 X-RAY DIFFRACTION 26 F57 - 109 27 X-RAY DIFFRACTION 27 F110 - 175 28 X-RAY DIFFRACTION 28 F176 - 215 29 X-RAY DIFFRACTION 29 F216 - 277 30 X-RAY DIFFRACTION 30 F278 - 291 31 X-RAY DIFFRACTION 31 G57 - 108 32 X-RAY DIFFRACTION 32 G109 - 174 33 X-RAY DIFFRACTION 33 G175 - 209 34 X-RAY DIFFRACTION 34 G210 - 276 35 X-RAY DIFFRACTION 35 G277 - 291 36 X-RAY DIFFRACTION 36 H56 - 99 37 X-RAY DIFFRACTION 37 H100 - 173 38 X-RAY DIFFRACTION 38 H174 - 191 39 X-RAY DIFFRACTION 39 H192 - 236 40 X-RAY DIFFRACTION 40 H237 - 291