ソフトウェア 名称 バージョン 分類 ADSCQuantumデータ収集 PHASER位相決定 REFMAC5.5.0063精密化 d*TREKデータ削減 d*TREK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 : PDB ENTRY 2FD8解像度 : 2.9→30.02 Å / Cor.coef. Fo :Fc : 0.912 / Cor.coef. Fo :Fc free : 0.83 / SU B : 52.338 / SU ML : 0.449 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / ESU R Free : 0.544 / 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 0.30723 486 4.9 % RANDOM Rwork 0.23029 - - - obs 0.23413 9374 93.61 % -
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 : 26.22 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.06 Å2 0 Å2 0.01 Å2 2- - -0.04 Å2 0 Å2 3- - - 0 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.9→30.02 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3185 0 22 30 3237
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 0.022 3297 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.062 1.957 4489 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg5.468 5 407 X-RAY DIFFRACTION r_dihedral_angle_2_deg34.357 23.117 154 X-RAY DIFFRACTION r_dihedral_angle_3_deg18.975 15 492 X-RAY DIFFRACTION r_dihedral_angle_4_deg16.277 15 26 X-RAY DIFFRACTION r_chiral_restr0.066 0.2 471 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.022 2616 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_it0.206 1.5 2044 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it0.386 2 3278 X-RAY DIFFRACTION r_scbond_it0.45 3 1253 X-RAY DIFFRACTION r_scangle_it0.788 4.5 1211 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 : 2.9→2.975 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.423 33 - Rwork 0.353 561 - obs - - 76.74 %
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 0.0323 -0.3462 0.3941 6.9794 -7.8564 8.8544 -0.0899 0.0391 -0.0462 0.0114 -0.0353 -0.1817 -0.0317 -0.0142 0.1252 0.4307 -0.0477 0.1301 0.5325 -0.1105 0.5859 34.667 4.3224 12.0597 2 4.3695 0.3006 -3.7751 7.3244 1.5816 3.7474 0.3446 0.8791 0.3331 -0.0091 -0.1083 0.5122 -0.2351 -0.8379 -0.2363 0.2943 -0.0568 -0.1831 0.4008 0.052 0.3984 36.7802 2.0677 16.209 3 7.3129 -0.906 1.9673 3.1053 -1.1151 1.9769 0.1237 -0.2222 -0.8676 0.1759 -0.0549 0.1276 0.4096 -0.1035 -0.0688 0.3637 -0.0489 0.006 0.2542 0.003 0.1747 48.3832 -9.1247 27.8134 4 0.2707 1.1712 -0.4021 6.4719 -1.8233 1.4287 -0.0053 0.0547 0.1617 -0.098 0.1665 0.1519 -0.1622 0.1337 -0.1611 0.2977 -0.0005 -0.0043 0.3107 0.0068 0.3305 64.7621 5.2745 24.8506 5 2.3882 -0.635 0.1701 0.7957 -1.417 3.1474 0.1499 0.0309 0.0487 -0.0329 -0.1009 -0.0099 -0.2193 0.0349 -0.049 0.4147 0.0772 0.052 0.3816 0.0336 0.1948 59.9541 1.4727 23.2947 6 2.4639 1.1127 -0.0073 4.193 1.1812 1.0894 0.0867 -0.063 0.1897 0.1134 0.018 -0.2556 -0.1535 0.148 -0.1047 0.3127 0.0256 -0.0094 0.3332 0.0255 0.3134 66.0443 2.2341 18.2726 7 1.1739 -0.4708 0.4958 6.2432 0.6239 5.706 0.0502 0.1632 0.2626 -0.3391 -0.1678 -0.2201 0.2016 0.2669 0.1176 0.2735 0.0115 0.06 0.3181 -0.018 0.2472 66.1779 -4.0623 18.5443 8 3.5185 -0.1194 -0.4201 1.6033 0.1443 0.0843 -0.0101 -0.1475 -0.1395 -0.0678 -0.035 0.0824 0.0925 0.0054 0.0451 0.4167 -0.0108 0.0167 0.3763 0.004 0.2833 58.5935 -12.7261 21.4979 9 0.2552 0.0042 0.7397 2.7511 -0.0471 5.3578 0.0382 -0.1422 -0.2091 -0.0277 -0.2079 -0.0691 0.0319 0.1283 0.1697 0.4078 -0.0231 -0.0016 0.452 0.0591 0.5016 44.558 -11.0911 16.4459 10 11.0908 6.7865 2.416 4.5535 0.5722 2.5801 -0.0631 0.0594 -0.019 -0.2706 -0.1514 -0.1008 0.484 0.4836 0.2145 0.3539 0.0073 -0.0094 0.3621 -0.0164 0.2912 42.5162 -6.3475 7.4153 11 2.5504 1.1053 -1.0559 4.3303 1.6983 1.6488 -0.1529 0.0393 -0.3307 0.2307 -0.1441 0.0888 0.2631 -0.1118 0.297 0.4231 0.0675 -0.0222 0.3153 -0.0226 0.3358 53.7037 -5.6866 16.6106 12 2.2015 -2.0533 -0.3147 3.7946 1.6558 1.0354 -0.1187 0.0813 0.0563 -0.0211 -0.0174 0.0962 -0.1098 0.0266 0.136 0.254 -0.0404 -0.039 0.3148 0.01 0.3184 52.7887 8.8572 25.5974 13 1.411 -1.6887 -0.9804 6.0985 6.481 7.5982 0.2359 0.0422 0.1209 -0.0766 0.0708 -0.2962 0.1416 0.1073 -0.3067 0.3115 -0.0191 0.0209 0.3411 0.0104 0.2993 57.1701 3.6063 8.2765 14 0.0467 -0.2158 0.0787 1.125 -0.1843 1.4879 0.0338 -0.0311 0.0469 -0.1495 0.0806 -0.1444 -0.2195 -0.186 -0.1144 0.3008 0.0166 -0.0082 0.2056 -0.0102 0.261 47.2891 6.2385 15.2823 15 5.2871 3.6798 0.784 3.7753 0.0309 0.3363 -0.0531 0.0489 0.6238 -0.0487 -0.2071 0.0566 -0.0168 0.1334 0.2602 0.477 0.0537 0.0619 0.3075 -0.0005 0.3519 43.4701 15.9877 15.2006 16 3.8338 -2.1038 1.5728 2.4837 -0.7451 0.6574 -0.0006 -0.0027 -0.0501 -0.0762 -0.0047 0.0383 -0.0357 0.0029 0.0053 0.3154 -0.066 -0.0515 0.2351 -0.0706 0.2874 42.263 2.7959 16.4124 17 5.953 -1.3526 -3.938 0.3232 0.8723 2.6376 0.1794 0.5134 -0.0092 -0.0868 -0.1235 0.0507 -0.0392 -0.3364 -0.0559 0.4459 -0.0221 0.0378 0.1294 0.0063 0.2881 50.0527 8.841 7.9412 18 0.0291 0.043 -0.3437 1.9584 -1.7849 4.9644 0.0163 0.0168 -0.0036 0.1646 0.1177 0.1795 -0.2332 -0.1981 -0.134 0.2126 0.0097 -0.0051 0.2527 -0.0049 0.2372 46.477 9.9279 28.2559 19 1.3801 0.2515 -1.7178 0.3364 0.7833 6.329 -0.0072 -0.1359 -0.0143 0.0284 0.0111 -0.0254 0.0509 0.2258 -0.0039 0.3011 0.0129 -0.0024 0.2431 0.0007 0.2904 46.2252 -0.2838 30.5948 20 4.2897 -3.5185 1.033 8.7843 5.8408 7.8444 0.1058 0.1366 0.2963 -0.6131 0.2089 -0.5733 -0.4979 0.386 -0.3147 0.4715 -0.077 0.0235 0.2453 -0.0267 0.3014 54.7039 -5.2443 9.7637 21 1.9025 1.0801 0.4347 3.2042 4.8096 8.1347 0.0687 0.124 0.1705 0.0376 -0.0184 0.0454 0.0141 -0.1327 -0.0503 0.2702 -0.0403 0.0308 0.3391 -0.0266 0.3205 -6.071 -7.1762 52.7616 22 3.7975 0.1068 -2.9462 0.0115 -0.0811 2.3366 -0.5345 0.4137 -0.8103 0.0073 -0.0896 -0.0655 0.2354 -0.418 0.6241 0.6552 -0.0136 -0.047 0.628 0.05 0.5297 -1.0726 -7.2782 59.6219 23 3.9812 -1.0899 4.9612 0.3 -1.3594 6.1838 -0.179 0.0525 0.1283 0.0398 0.0169 -0.0417 -0.2309 0.0405 0.1621 0.3692 -0.0118 0.101 0.4339 0.0333 0.288 -2.4606 -2.1759 47.6253 24 6.0059 2.2024 -1.0654 3.1946 -0.2445 0.203 -0.0254 -0.1043 -0.1622 -0.1375 -0.0035 -0.1998 -0.0178 -0.0192 0.029 0.4169 0.0037 -0.0173 0.3719 0.0248 0.3747 1.6297 7.091 43.3331 25 0.7579 -2.6416 0.678 9.5943 -2.7287 0.9528 0.1372 0.0236 0.109 -0.1933 0.0551 -0.063 -0.1653 -0.1123 -0.1923 0.4958 0.0517 0.064 0.4746 0.1034 0.436 11.9467 10.6371 44.0235 26 3.7302 -4.3024 -1.0644 5.4096 0.1061 3.196 0.2373 -0.0131 0.1314 -0.238 0.0218 -0.0532 -0.3313 -0.091 -0.259 0.3646 -0.0057 -0.0061 0.389 -0.0031 0.3883 21.3625 8.4845 48.09 27 0.2715 -1.2566 0.5448 6.4725 -2.858 1.2693 -0.1828 -0.0857 0.0197 0.3719 0.266 0.169 -0.1198 -0.0972 -0.0832 0.4367 0.012 -0.0451 0.4936 -0.0557 0.3456 23.6517 -0.1692 53.6211 28 3.6018 -5.9326 0.3965 9.9685 -0.0881 1.7096 -0.0158 0.0469 0.2491 0.0355 0.0241 -0.3783 -0.0178 0.3074 -0.0082 0.4039 -0.0372 0.019 0.3779 -0.0059 0.4121 22.7833 4.2256 60.1298 29 6.515 1.712 0.7078 2.2195 -0.8156 0.6746 -0.3433 -0.3878 0.486 -0.1116 -0.1509 -0.6871 0.0532 0.0821 0.4942 0.5139 0.0346 0.0139 0.5218 -0.113 0.458 25.5829 7.6108 59.3165 30 5.4063 3.1957 1.5807 2.9648 1.8076 1.4676 0.4001 -0.0248 0.9924 0.0417 -0.1924 0.3438 -0.0993 0.006 -0.2076 0.4087 0.0281 0.0763 0.3165 -0.0341 0.5867 6.5521 10.7859 54.3568 31 5.4881 -1.3987 2.5068 0.363 -0.6435 1.1485 -0.0644 0.1432 0.165 0.0559 -0.004 -0.0347 -0.0627 0.05 0.0684 0.3722 0.0065 0.0427 0.353 -0.0132 0.3226 -1.6963 3.5717 63.6556 32 1.4208 -0.6733 -0.8057 2.2958 3.3106 6.3926 -0.0818 0.0396 -0.0789 0.1203 -0.0668 0.323 0.1678 0.0068 0.1486 0.3394 -0.0091 0.0069 0.2946 0.0012 0.3319 12.8799 3.8372 54.3236 33 0.2318 0.0383 -1.0075 0.8893 0.3596 5.1445 -0.0217 0.0535 0.0324 0.095 0.016 -0.1018 0.1038 -0.1271 0.0057 0.2888 -0.0024 -0.016 0.3389 -0.0319 0.336 16.8354 -7.2633 57.171 34 1.4372 -0.5103 0.7314 1.1821 -0.7078 0.5743 0.0059 0.275 0.2129 -0.0324 -0.0902 -0.0862 0.0374 0.1358 0.0843 0.3102 0.0073 0.0035 0.3716 0.0038 0.2445 7.1512 0.6613 61.1586 35 4.6086 2.0338 -1.6429 9.2272 2.3443 1.7181 -0.6747 0.4567 -0.7465 0.0887 0.22 0.2034 0.3961 -0.135 0.4547 0.3842 0.0197 0.0314 0.4334 -0.0312 0.2941 8.8561 -10.6671 48.7029 36 2.1737 0.6858 0.2365 4.0817 -1.5007 1.9264 0.077 -0.1075 -0.4058 0.1324 0.4812 -0.0338 0.427 -0.2504 -0.5581 0.3938 -0.0106 -0.0078 0.4024 -0.1021 0.4541 7.805 -14.2052 57.3559 37 1.7331 -0.6604 3.6187 1.362 -1.6262 7.642 0.0163 0.1286 0.0543 -0.0092 -0.1389 0.0329 0.1207 0.3399 0.1227 0.291 0.0128 0.0252 0.3191 -0.0026 0.3044 3.1103 -4.9351 59.9612 38 4.5997 0.205 0.3395 0.0286 -0.2043 2.6016 -0.0241 0.2707 -0.4862 -0.0043 0.0316 -0.0342 0.107 -0.1082 -0.0074 0.3724 -0.0367 0.0496 0.2822 -0.0022 0.316 11.9587 -10.1984 58.0908 39 8.158 -3.6277 4.3657 6.9836 -0.8729 3.686 -0.0562 -0.4543 0.1614 -0.6131 -0.2493 -0.7193 0.1922 -0.2831 0.3055 0.4544 -0.0441 0.0951 0.5332 0.0631 0.3006 10.0868 -3.5216 37.9253 40 1.1419 -0.4919 -1.8784 2.2377 1.2154 6.099 0.055 0.0118 0.0439 -0.0173 0.1834 -0.0422 -0.0241 0.0841 -0.2384 0.2874 0.0062 -0.0018 0.3148 0.0071 0.3425 10.6227 3.9467 58.0921
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 A12 - 17 2 X-RAY DIFFRACTION 2 A18 - 24 3 X-RAY DIFFRACTION 3 A25 - 46 4 X-RAY DIFFRACTION 4 A47 - 52 5 X-RAY DIFFRACTION 5 A53 - 66 6 X-RAY DIFFRACTION 6 A67 - 74 7 X-RAY DIFFRACTION 7 A75 - 85 8 X-RAY DIFFRACTION 8 A86 - 95 9 X-RAY DIFFRACTION 9 A96 - 102 10 X-RAY DIFFRACTION 10 A103 - 112 11 X-RAY DIFFRACTION 11 A113 - 120 12 X-RAY DIFFRACTION 12 A121 - 131 13 X-RAY DIFFRACTION 13 A132 - 138 14 X-RAY DIFFRACTION 14 A139 - 161 15 X-RAY DIFFRACTION 15 A162 - 169 16 X-RAY DIFFRACTION 16 A170 - 181 17 X-RAY DIFFRACTION 17 A182 - 186 18 X-RAY DIFFRACTION 18 A187 - 196 19 X-RAY DIFFRACTION 19 A197 - 208 20 X-RAY DIFFRACTION 20 A209 - 214 21 X-RAY DIFFRACTION 21 B9 - 15 22 X-RAY DIFFRACTION 22 B16 - 22 23 X-RAY DIFFRACTION 23 B23 - 27 24 X-RAY DIFFRACTION 24 B28 - 33 25 X-RAY DIFFRACTION 25 B34 - 42 26 X-RAY DIFFRACTION 26 B43 - 47 27 X-RAY DIFFRACTION 27 B48 - 66 28 X-RAY DIFFRACTION 28 B67 - 72 29 X-RAY DIFFRACTION 29 B73 - 87 30 X-RAY DIFFRACTION 30 B88 - 103 31 X-RAY DIFFRACTION 31 B104 - 112 32 X-RAY DIFFRACTION 32 B113 - 122 33 X-RAY DIFFRACTION 33 B123 - 136 34 X-RAY DIFFRACTION 34 B137 - 149 35 X-RAY DIFFRACTION 35 B150 - 155 36 X-RAY DIFFRACTION 36 B156 - 172 37 X-RAY DIFFRACTION 37 B173 - 182 38 X-RAY DIFFRACTION 38 B183 - 192 39 X-RAY DIFFRACTION 39 B193 - 204 40 X-RAY DIFFRACTION 40 B205 - 214