ソフトウェア 名称 バージョン 分類 REFMAC5.2.0019精密化 SBC-Collectデータ収集 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 HKL-3000位相決定 SHELXCD位相決定 SHELXD位相決定 SHELXEモデル構築 MLPHARE位相決定 SOLVE位相決定 RESOLVE位相決定 PHENIX位相決定
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.17→28.52 Å / Cor.coef. Fo :Fc : 0.956 / Cor.coef. Fo :Fc free : 0.92 / SU B : 11.73 / SU ML : 0.158 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.276 / ESU R Free : 0.225 立体化学のターゲット値 : MAXIMUM LIKELIHOOD WITH PHASESRfactor 反射数 %反射 Selection details Rfree 0.25017 10728 10 % RANDOM Rwork 0.18728 - - - all 0.19359 96251 - - obs 0.19359 96251 96.62 % -
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 : 21.468 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.5 Å2 0 Å2 -1.04 Å2 2- - 1.36 Å2 0 Å2 3- - - -2.24 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.17→28.52 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 13123 0 103 1059 14285
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_d0.013 0.022 14374 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.429 1.97 19647 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg5.546 5 1866 X-RAY DIFFRACTION r_dihedral_angle_2_deg38.744 24.066 664 X-RAY DIFFRACTION r_dihedral_angle_3_deg18.455 15 2320 X-RAY DIFFRACTION r_dihedral_angle_4_deg22.459 15 109 X-RAY DIFFRACTION r_chiral_restr0.104 0.2 2141 X-RAY DIFFRACTION r_gen_planes_refined0.005 0.02 11313 X-RAY DIFFRACTION r_gen_planes_otherX-RAY DIFFRACTION r_nbd_refined0.22 0.2 7268 X-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refined0.306 0.2 10064 X-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refined0.173 0.2 955 X-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refined0.219 0.2 164 X-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refined0.217 0.2 53 X-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_symmetry_metal_ion_refinedX-RAY DIFFRACTION r_symmetry_metal_ion_otherX-RAY DIFFRACTION r_mcbond_it0.578 1.5 9271 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it0.937 2 14600 X-RAY DIFFRACTION r_scbond_it1.656 3 5771 X-RAY DIFFRACTION r_scangle_it2.47 4.5 5047 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 : 2.17→2.226 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.31 649 - Rwork 0.232 5914 - obs - 5914 81.2 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 34) 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 2.614 0.4663 0.671 4.7514 0.5986 4.2389 -0.2055 -0.1569 0.1368 -0.3054 0.3404 0.256 -0.1728 -1.1807 -0.1348 -0.0114 0.0759 -0.0124 0.5718 0.0611 0.033 24.87 59.446 -4.473 2 1.3591 -0.0036 0.4147 1.721 -0.8211 4.2678 -0.0868 -0.2063 -0.0368 -0.0266 0.2501 0.0496 0.2213 -0.7502 -0.1633 -0.0158 -0.0208 0.0176 0.4189 0.0107 0.0056 30.235 52.14 -0.204 3 1.7522 0.0993 0.9307 1.1287 -0.1633 3.0762 -0.0578 -0.1928 -0.1678 0.078 0.0856 -0.0295 0.077 -0.3431 -0.0278 0.0464 0.0697 0.011 0.2824 -0.0343 0.0542 40.815 52.611 10.554 4 1.9909 0.2355 -0.8651 2.3235 -0.5909 2.9736 0.003 0.0494 -0.195 0.2115 -0.0238 0.1782 0.0711 -0.1367 0.0208 0.1507 -0.068 -0.0151 0.1132 0.0327 0.1539 -24.531 49.816 46.369 5 0.856 -0.4403 -0.3029 2.2602 -1.3347 3.1883 0.0215 -0.2276 0.0988 0.7512 -0.0973 -0.2537 -0.5696 0.3451 0.0757 0.2237 -0.1548 -0.0465 0.09 0.0163 0.09 -15.83 59.137 55.422 6 4.5177 0.753 0.6915 1.3806 -0.8902 2.865 0.3211 0.3409 0.2494 -0.1644 -0.2098 0.1861 -0.3462 -0.4441 -0.1113 0.0854 -0.006 -0.0109 0.1036 0.0482 0.0049 -27.226 62.59 33.698 7 1.2511 -0.25 -1.1409 0.8082 -0.3182 1.7739 0.1322 0.0952 0.1495 -0.0633 0.0309 0.0246 -0.2431 0.0682 -0.1631 0.0839 -0.0867 -0.0161 0.1372 0.0167 0.0654 -11.745 65.61 32.991 8 3.1341 0.9487 -0.8761 1.6328 -0.14 0.8621 0.1469 -0.0169 -0.1097 0.1328 -0.1204 -0.0987 -0.1714 0.1177 -0.0265 0.1021 -0.0872 -0.0449 0.1442 0.0314 0.0696 -9.59 64.066 38.819 9 1.6886 0.3857 -0.362 3.1573 1.8208 4.9616 -0.0765 0.3423 0.0622 -0.1851 0.0526 0.3169 0.0342 -0.6406 0.0239 0.0813 -0.2114 -0.08 0.3973 0.096 0.13 -5.898 88.656 22.179 10 1.5351 0.2922 -0.8003 2.4145 1.4713 4.8241 0.0741 0.1813 0.2017 -0.1208 -0.0888 0.2117 -0.2826 -0.4005 0.0146 0.0911 -0.1105 -0.0505 0.2481 0.116 0.1153 2.064 95.924 23.301 11 1.3543 0.2563 -0.3961 1.0074 0.4513 1.8652 0.0372 -0.041 0.0245 0.1484 -0.0901 0.1116 0.226 -0.1877 0.0529 0.2081 -0.1353 -0.0051 0.1556 0.0532 0.1071 3.746 87.298 39.7 12 1.7375 1.1843 1.0711 0.9116 0.1996 3.3566 0.1858 0.1442 -0.215 0.1149 0.0533 -0.1755 0.5542 0.1885 -0.2391 0.1328 -0.0788 -0.0366 0.0937 0.0107 0.0641 15.08 83.965 37.416 13 4.3363 1.76 -0.6441 2.8566 1.3105 1.5275 0.0269 0.3086 -0.0524 0.2215 -0.0107 -0.1256 0.2615 -0.0031 -0.0162 0.1569 -0.1307 -0.019 0.1961 0.0269 0.06 7.808 88.507 33.982 14 2.066 -1.0014 0.9652 4.4605 -0.9672 3.7076 -0.1865 -0.043 -0.0532 0.3031 0.2631 -0.3962 0.0514 0.7651 -0.0766 -0.027 0.0033 -0.0351 0.3951 -0.0656 0.1018 27.914 54.372 44.799 15 1.2409 -0.2498 0.238 1.9218 0.5187 3.04 -0.1316 0.1062 0.0387 0.0277 0.1571 -0.1684 -0.0056 0.4664 -0.0255 0.0171 -0.0164 -0.01 0.2647 -0.0323 0.0619 20.81 54.224 41.079 16 1.4973 -0.494 0.4311 1.0832 0.3852 2.1789 -0.109 0.1716 -0.1261 -0.1053 0.1242 0.0603 0.1365 0.1926 -0.0152 0.0617 -0.0727 0.0157 0.2066 0.0077 0.0591 9.795 51.913 29.779 17 1.1976 -0.5139 2.1726 11.1238 -0.4798 4.4905 -0.169 0.2078 0.0945 -1.1758 0.0693 0.0141 -0.3765 0.5686 0.0997 0.2082 0.0044 0.0212 0.1281 -0.0002 -0.0457 17.994 60.11 60.354 18 1.0485 0.9464 0.7499 2.5919 1.1209 2.9775 -0.1259 0.0907 0.0473 -0.3401 0.0126 0.2152 -0.0733 0.0894 0.1133 0.109 0.0405 -0.0115 0.0914 0.0055 0.0558 11.47 55.27 65.908 19 1.3511 1.3289 -0.0136 2.674 -1.0864 2.4291 0.2628 -0.1251 0.0709 0.305 -0.1216 0.003 -0.058 0.0055 -0.1412 0.0931 0.0121 -0.0354 0.0651 -0.007 0.1198 7.226 55.744 84.164 20 0.6259 1.4567 -0.6941 3.4744 -1.1346 3.5312 -0.0751 0.034 0.3179 -0.2011 0.2449 0.8686 0.0484 -0.4693 -0.1698 0.1103 0.1049 -0.0993 0.1376 0.0414 0.2886 -4.248 58.239 76.66 21 2.1143 0.5164 -0.5723 7.1332 -1.4563 0.4023 -0.1201 -0.0423 0.0175 -0.1179 0.0139 -0.0642 -0.0273 0.0623 0.1062 0.1403 0.0529 -0.0381 0.0825 0.0068 0.1199 8.871 59.61 75.977 22 1.7286 0.3624 0.176 2.1938 0.4297 3.5471 0.0491 0.2525 -0.085 -0.1689 -0.0332 -0.0845 0.1939 0.3933 -0.0159 0.0493 0.0971 -0.0121 0.2458 -0.0817 0.0281 -3.191 50.602 -6.428 23 2.943 -0.1997 2.1376 1.0901 -0.4632 5.8937 0.0372 0.3608 0.2031 -0.1068 -0.0196 -0.0051 -0.4027 0.3724 -0.0176 0.0597 -0.014 -0.0027 0.1247 0.0243 -0.0135 -3.397 63.96 -5.419 24 2.0794 0.7843 -0.7774 1.0132 0.4596 4.3536 0.0221 0.1673 0.303 -0.0569 0.077 -0.0102 -0.7492 -0.2695 -0.0992 0.08 0.0423 -0.0399 0.0839 -0.0103 0.0187 -13.684 66.304 6.633 25 3.4223 -0.2903 -0.1872 0.9471 -0.3896 3.3732 -0.0635 0.0419 0.1173 -0.1049 0.0367 0.137 -0.4131 -0.1743 0.0267 0.0897 0.0443 -0.0416 0.0919 -0.0052 0.0155 -16.126 65.073 3.76 26 2.0962 -0.3701 0.2366 3.8272 -1.12 3.8087 0.2237 0.278 0.058 -0.1742 -0.1926 -0.2053 0.0871 0.4203 -0.0311 0.0247 0.0171 0.0428 0.2678 0.029 0.0215 43.396 104.89 25.818 27 1.523 0.2125 0.1729 1.5266 0.2939 3.0491 0.1049 0.2549 0.1686 -0.0134 -0.0655 -0.0762 -0.3384 -0.0399 -0.0394 0.0734 -0.0021 0.0437 0.1639 0.0727 0.0714 35.599 112.596 28.433 28 1.5932 -0.2947 -0.0616 1.9026 -0.5907 3.2683 0.1563 -0.0093 0.1553 0.1391 -0.0505 -0.0173 -0.2429 -0.2962 -0.1058 0.0573 -0.0408 0.0124 0.1235 0.0172 0.0437 27.407 108.08 42.725 29 2.7074 0.3399 0.3289 1.4355 0.0363 1.8589 0.1878 0.0097 0.2031 0.0595 -0.099 0.1041 -0.1492 -0.2381 -0.0888 0.0845 0.006 0.0124 0.1019 0.038 0.0445 24.807 108.296 38.342 30 0.4974 -0.3217 -1.1682 4.476 -1.814 5.0721 -0.0109 -0.0691 0.0602 0.3851 0.0672 -0.3157 -0.0088 0.4643 -0.0562 0.0463 0.0434 -0.0703 0.0993 -0.0534 0.1116 6.569 87.715 75.826 31 0.5831 -0.3696 0.0518 2.5019 0.7544 3.0187 0.0071 -0.028 0.1047 0.0493 0.0432 -0.1429 0.0537 0.1401 -0.0503 0.068 0.019 -0.0013 0.0546 -0.0249 0.1105 0.269 89.6 70.929 32 6.0699 -0.323 1.2589 4.1626 0.1931 1.8038 0.2226 0.6342 0.0836 -1.1895 -0.2629 0.5217 -0.4669 0.0473 0.0403 0.3302 0.1251 -0.1003 0.0801 -0.0412 0.0794 -7.8 93.254 53.361 33 0.0866 -0.4539 0.1953 5.4068 1.1983 2.0727 0.1006 0.0544 -0.1019 -0.3961 -0.1937 0.9016 0.2342 -0.3584 0.0931 0.0717 0.0347 -0.0878 0.0922 -0.0527 0.2191 -13.879 83.115 59.823 34 3.959 -0.3814 -0.084 5.9638 0.025 1.9106 0.1946 0.2121 0.0937 -0.163 -0.1796 0.5101 -0.0567 -0.2343 -0.015 0.0874 0.0428 -0.0147 0.0856 -0.0201 0.1057 -9.802 87.914 63.249
精密化 TLSグループ 大きな表を表示 (7 x 34) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Label asym-ID Auth seq-ID Label seq-ID 1 X-RAY DIFFRACTION 1 AA4 - 61 6 - 63 2 X-RAY DIFFRACTION 2 AA62 - 124 64 - 126 3 X-RAY DIFFRACTION 3 AA125 - 217 127 - 219 4 X-RAY DIFFRACTION 4 BB2 - 64 4 - 66 5 X-RAY DIFFRACTION 5 BB65 - 102 67 - 104 6 X-RAY DIFFRACTION 6 BB103 - 124 105 - 126 7 X-RAY DIFFRACTION 7 BB125 - 169 127 - 171 8 X-RAY DIFFRACTION 8 BB170 - 215 172 - 217 9 X-RAY DIFFRACTION 9 CC4 - 44 6 - 46 10 X-RAY DIFFRACTION 10 CC45 - 91 47 - 93 11 X-RAY DIFFRACTION 11 CC92 - 148 94 - 150 12 X-RAY DIFFRACTION 12 CC149 - 191 151 - 193 13 X-RAY DIFFRACTION 13 CC192 - 216 194 - 218 14 X-RAY DIFFRACTION 14 DD4 - 48 6 - 50 15 X-RAY DIFFRACTION 15 DD49 - 124 51 - 126 16 X-RAY DIFFRACTION 16 DD125 - 216 127 - 218 17 X-RAY DIFFRACTION 17 EE3 - 37 5 - 39 18 X-RAY DIFFRACTION 18 EE38 - 106 40 - 108 19 X-RAY DIFFRACTION 19 EE107 - 162 109 - 164 20 X-RAY DIFFRACTION 20 EE163 - 199 165 - 201 21 X-RAY DIFFRACTION 21 EE200 - 216 202 - 218 22 X-RAY DIFFRACTION 22 FF2 - 76 4 - 78 23 X-RAY DIFFRACTION 23 FF77 - 123 79 - 125 24 X-RAY DIFFRACTION 24 FF124 - 175 126 - 177 25 X-RAY DIFFRACTION 25 FF176 - 216 178 - 218 26 X-RAY DIFFRACTION 26 GG4 - 62 6 - 64 27 X-RAY DIFFRACTION 27 GG63 - 123 65 - 125 28 X-RAY DIFFRACTION 28 GG124 - 171 126 - 173 29 X-RAY DIFFRACTION 29 GG172 - 217 174 - 219 30 X-RAY DIFFRACTION 30 HH4 - 44 6 - 46 31 X-RAY DIFFRACTION 31 HH45 - 117 47 - 119 32 X-RAY DIFFRACTION 32 HH118 - 141 120 - 143 33 X-RAY DIFFRACTION 33 HH142 - 186 144 - 188 34 X-RAY DIFFRACTION 34 HH187 - 217 189 - 219