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 REFMAC5.5.0109精密化 XDSデータ削減 XSCALE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 : 3T4J解像度 : 1.77→46.11 Å / Cor.coef. Fo :Fc : 0.957 / Cor.coef. Fo :Fc free : 0.95 / SU B : 5.559 / SU ML : 0.079 / 交差検証法 : THROUGHOUT / ESU R Free : 0.109 / 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 0.20963 3107 5 % RANDOM Rwork 0.18004 - - - all 0.18154 58941 - - obs 0.18154 58941 99.37 % -
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 : 21.828 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.84 Å2 0.42 Å2 0 Å2 2- - 0.84 Å2 0 Å2 3- - - -1.27 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.77→46.11 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4226 0 41 514 4781
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_d0.014 0.022 4543 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 3094 X-RAY DIFFRACTION r_angle_refined_deg1.386 1.957 6185 X-RAY DIFFRACTION r_angle_other_deg0.932 3 7514 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.657 5 576 X-RAY DIFFRACTION r_dihedral_angle_2_deg34.62 23.64 239 X-RAY DIFFRACTION r_dihedral_angle_3_deg13.132 15 777 X-RAY DIFFRACTION r_dihedral_angle_4_deg13.199 15 40 X-RAY DIFFRACTION r_chiral_restr0.093 0.2 671 X-RAY DIFFRACTION r_gen_planes_refined0.007 0.021 5157 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 983 X-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_it0.674 1.5 2724 X-RAY DIFFRACTION r_mcbond_other0.204 1.5 1088 X-RAY DIFFRACTION r_mcangle_it1.158 2 4429 X-RAY DIFFRACTION r_scbond_it1.836 3 1819 X-RAY DIFFRACTION r_scangle_it2.909 4.5 1731 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 : 1.77→1.816 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.301 200 - Rwork 0.25 3902 - obs - - 91.42 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 18) 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 2.8477 6.0808 0.6865 20.7923 -5.2634 6.0842 0.6466 0.9115 -0.5008 2.5706 -0.1024 -0.5916 -0.5931 2.18 -0.5442 0.5234 0.0759 -0.0712 1.6167 0.0319 0.3143 -4.5861 7.3047 66.9321 2 0.0926 0.0643 -0.9662 0.0935 -1.4657 25.2337 -0.0533 -0.1044 -0.044 -0.002 -0.0455 0.0043 0.3032 -0.0554 0.0988 0.1208 -0.0286 0.0193 0.3244 0.0411 0.1695 -5.1786 9.9551 35.3344 3 2.8771 0.3967 0.0822 1.1909 0.1272 1.5257 0.1003 -0.1582 0.1287 -0.015 -0.0927 0.0857 -0.0134 -0.2226 -0.0076 0.0483 0.0299 -0.0018 0.1899 0.0216 0.1291 -3.5891 19.7964 15.9075 4 6.2234 -1.3629 1.546 4.9703 -1.0943 13.899 -0.0772 -0.0698 0.1832 -0.0057 -0.0657 -0.0303 -0.7193 0.1087 0.1429 0.0688 0.0239 0.0205 0.1119 0.0219 0.1779 10.6506 29.7963 10.5942 5 2.5551 0.444 -0.5844 2.1611 0.4097 2.2639 -0.0019 -0.2037 0.1379 0.2082 -0.0217 -0.1716 -0.1607 0.1848 0.0237 0.0524 0.0113 -0.008 0.2172 0.014 0.1009 10.5937 22.3211 20.1036 6 2.4503 -1.0727 -1.8316 3.0453 2.5206 5.4726 0.0298 -0.0757 -0.1657 0.1744 -0.1235 0.1167 0.1585 -0.0462 0.0937 0.0179 0.0089 0.003 0.1864 0.0654 0.1405 7.262 13.4806 22.5914 7 11.7188 8.4858 -14.3557 7.0143 -10.1577 17.6551 0.5259 0.2201 0.5426 0.4857 0.0706 0.5308 -0.6079 -0.3124 -0.5964 0.1833 -0.0155 0.0673 0.3896 0.0105 0.2539 -6.2318 21.0773 44.4946 8 8.521 -2.3705 -5.754 4.7938 3.2899 7.8834 0.1357 -0.6549 0.3797 0.2529 -0.0201 -0.2985 -0.0398 0.6362 -0.1155 0.183 -0.0314 -0.0068 0.4392 0.056 0.1748 7.7894 15.7843 45.9462 9 6.227 -8.011 13.5918 18.4067 -6.7738 44.0711 1.0959 0.6725 -0.5704 -2.8424 0.3913 0.7526 -0.1144 3.3519 -1.4872 0.7485 -0.641 0.1202 1.2873 -0.1996 0.9077 6.1407 18.6855 59.4965 10 4.781 -0.642 -5.5179 1.1678 0.5319 12.6699 -0.0037 -0.5026 -0.0865 0.1726 -0.0756 -0.1295 0.5213 0.5781 0.0793 0.1241 -0.0136 0.001 0.385 0.0976 0.1647 5.0264 9.5232 45.2306 11 6.3709 -1.3805 1.3404 9.3445 -7.7268 18.312 0.0924 -0.6304 -0.4153 0.5682 0.2432 0.4371 0.2079 -0.2728 -0.3355 0.168 0.0143 -0.0271 0.3067 0.0445 0.1621 -16.4444 -11.9705 52.8642 12 0.1043 -0.1548 -0.0845 14.2768 -14.2181 14.7426 -0.0533 -0.0922 -0.0124 0.3346 -0.1962 -0.2367 -0.1633 0.4369 0.2495 0.1231 0.0081 -0.0351 0.3183 0.0313 0.1273 -16.2656 4.6425 30.132 13 4.2169 0.4433 -0.137 2.7426 -0.0497 2.3465 0.1187 0.1351 0.0249 -0.1779 -0.1862 -0.1347 -0.0514 0.0948 0.0675 0.0243 0.0375 -0.0078 0.2221 0.025 0.1105 -15.9089 10.2802 12.6553 14 5.457 -0.631 0.2307 6.8881 -0.7894 6.4106 0.0013 0.3302 0.1824 -0.6022 -0.0304 -0.1316 0.0231 0.0786 0.029 0.0858 0.0635 -0.0315 0.2508 -0.0174 0.0893 -32.2928 8.9909 1.466 15 4.6683 -0.8637 2.6968 1.9262 -0.5832 1.64 0.2086 0.0163 -0.3153 -0.0685 -0.0745 0.0747 0.196 -0.0283 -0.1341 0.1056 0.0279 0.0183 0.2914 0.0157 0.117 -30.5625 2.7718 8.3674 16 2.6241 -2.0949 0.7278 4.6641 -1.5562 2.022 -0.0399 -0.1265 0.0874 0.2745 0.0162 -0.0331 -0.0373 -0.0152 0.0237 0.0446 0.0163 -0.0219 0.2794 0.0077 0.0906 -28.7459 7.1819 21.9755 17 6.7078 -2.3661 2.0256 3.3828 -0.7226 4.1776 0.0766 0.1013 -0.7294 0.3374 0.1289 0.4041 0.4243 -0.115 -0.2055 0.2453 0.0238 -0.0253 0.3219 0.0271 0.2177 -26.4874 -9.8717 38.1045 18 4.0051 0.6818 -0.0378 0.4472 0.2557 0.2659 0.0276 0.1519 0.0642 0.2819 -0.0844 0.057 0.1352 -0.1546 0.0569 0.3549 0.0355 -0.0024 0.3437 0.0499 0.1184 -23.9724 -0.7 37.8622
精密化 TLSグループ 大きな表を表示 (5 x 19) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A126 - 135 2 X-RAY DIFFRACTION 2 A136 - 170 3 X-RAY DIFFRACTION 3 A171 - 210 4 X-RAY DIFFRACTION 4 A211 - 228 5 X-RAY DIFFRACTION 5 A229 - 272 6 X-RAY DIFFRACTION 6 A273 - 325 7 X-RAY DIFFRACTION 7 A326 - 339 8 X-RAY DIFFRACTION 8 A340 - 361 9 X-RAY DIFFRACTION 9 A364 - 369 10 X-RAY DIFFRACTION 10 A370 - 393 11 X-RAY DIFFRACTION 11 B127 - 144 12 X-RAY DIFFRACTION 12 B145 - 166 13 X-RAY DIFFRACTION 13 B167 - 206 14 X-RAY DIFFRACTION 14 B207 - 227 15 X-RAY DIFFRACTION 15 B228 - 259 16 X-RAY DIFFRACTION 16 B260 - 333 17 X-RAY DIFFRACTION 17 B334 - 373 18 X-RAY DIFFRACTION 18 A400 19 X-RAY DIFFRACTION 18 B374 - 393