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 : 1.75→19.69 Å / Cor.coef. Fo :Fc : 0.959 / Cor.coef. Fo :Fc free : 0.955 / SU B : 5.148 / SU ML : 0.074 / 交差検証法 : THROUGHOUT / ESU R Free : 0.103 / 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 0.2021 3222 5 % RANDOM Rwork 0.17943 - - - all 0.18058 61157 - - obs 0.18058 61157 99.99 % -
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 : 21.652 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.82 Å2 0.41 Å2 0 Å2 2- - 0.82 Å2 0 Å2 3- - - -1.22 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.75→19.69 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4218 0 39 534 4791
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 4586 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 3135 X-RAY DIFFRACTION r_angle_refined_deg1.362 1.957 6254 X-RAY DIFFRACTION r_angle_other_deg0.914 3 7628 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.511 5 589 X-RAY DIFFRACTION r_dihedral_angle_2_deg34.749 23.636 242 X-RAY DIFFRACTION r_dihedral_angle_3_deg12.929 15 791 X-RAY DIFFRACTION r_dihedral_angle_4_deg13.991 15 41 X-RAY DIFFRACTION r_chiral_restr0.092 0.2 683 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.021 5208 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 985 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_it0.688 1.5 2748 X-RAY DIFFRACTION r_mcbond_other0.205 1.5 1096 X-RAY DIFFRACTION r_mcangle_it1.188 2 4474 X-RAY DIFFRACTION r_scbond_it1.904 3 1838 X-RAY DIFFRACTION r_scangle_it2.967 4.5 1747 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 : 1.75→1.795 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.31 225 - Rwork 0.264 4423 - obs - - 99.94 %
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 3.5822 3.4417 3.0003 10.1354 -2.61 7.0413 0.5456 -0.0048 -0.0617 1.2771 -0.5289 -0.1437 -0.0735 0.7414 -0.0167 0.3558 0.0227 -0.0145 1.1521 0.0499 0.2463 -4.4041 7.3449 66.9084 2 0.1962 0.0647 -0.9288 0.0753 -1.1022 19.1381 -0.0642 -0.1367 -0.0498 0.0019 -0.0402 0.0085 0.2612 -0.0952 0.1044 0.0825 -0.0331 0.0091 0.2617 0.0393 0.1571 -5.3251 9.927 35.4694 3 2.5116 0.4594 0.3735 1.1523 0.0469 1.1922 0.0994 -0.0758 0.1276 -0.0551 -0.0968 0.0889 -0.0797 -0.2392 -0.0025 0.0489 0.0428 0.0008 0.1826 0.0274 0.1314 -3.5579 19.6416 15.6693 4 5.5031 -1.4233 1.3341 5.2066 -0.0309 11.6583 -0.0042 -0.0076 0.2011 -0.1025 -0.1273 -0.1176 -0.6628 0.132 0.1315 0.0713 0.0082 0.0256 0.1023 0.0324 0.1503 10.6773 29.6054 10.661 5 2.605 0.276 -0.5366 2.1987 0.215 2.1393 -0.0092 -0.1675 0.1519 0.1875 -0.0078 -0.1543 -0.1805 0.1529 0.0169 0.0447 0.0142 -0.0043 0.1797 0.019 0.0933 10.3804 22.2215 20.0538 6 2.2783 -1.0895 -1.6155 3.0296 2.484 4.9911 0.0388 -0.0368 -0.1487 0.1652 -0.1244 0.1457 0.1351 -0.0548 0.0856 0.0195 0.0149 0.0085 0.1658 0.0803 0.1275 7.103 13.3753 22.5991 7 10.0883 6.8743 -12.6632 5.2449 -8.4209 15.9753 0.5142 0.0296 0.4424 0.3455 -0.0221 0.4281 -0.6455 -0.074 -0.492 0.1653 -0.0228 0.0461 0.3417 0.0221 0.232 -6.3255 21.1159 44.3637 8 8.3328 -2.4928 -5.0805 4.3395 2.8832 6.7192 0.0655 -0.5349 0.314 0.2836 0.0503 -0.2324 0.0599 0.4492 -0.1158 0.1555 -0.033 -0.0104 0.3544 0.0651 0.1717 7.6418 15.6788 45.8849 9 2.997 -14.3511 9.9448 83.7358 -59.9166 43.097 0.6247 -0.7991 0.5494 -0.321 0.9802 1.7039 0.0543 -0.0943 -1.6049 1.1622 -0.4248 0.5649 1.8332 -0.7117 1.482 6.0671 18.2721 59.2625 10 4.3906 -1.1618 -6.0479 1.3189 1.1934 13.8957 -0.0356 -0.4514 -0.0651 0.1901 -0.0872 -0.1233 0.4109 0.5256 0.1228 0.0957 -0.0104 -0.001 0.322 0.097 0.164 4.875 9.5174 45.1944 11 5.9347 -0.8102 0.8743 7.5604 -5.8408 14.7422 0.0318 -0.5977 -0.3478 0.4819 0.1729 0.3906 0.2766 -0.1899 -0.2047 0.1479 0.0186 -0.0219 0.2845 0.0395 0.1504 -16.5405 -12.0105 52.9453 12 0.1259 -0.2886 0.0825 12.5715 -13.0878 14.033 -0.0576 -0.1088 0.0223 0.353 -0.1383 -0.2314 -0.2526 0.3471 0.1959 0.0894 -0.0001 -0.0382 0.2758 0.0208 0.1346 -16.3144 4.5266 30.2037 13 3.9037 0.42 -0.1834 2.2954 0.3015 2.2853 0.0989 0.1583 0.0434 -0.2036 -0.1744 -0.1824 -0.048 0.0686 0.0755 0.0298 0.0405 -0.0005 0.2081 0.0296 0.101 -16.0344 10.0222 12.7716 14 5.1833 -0.5648 0.2092 6.6671 -0.8817 6.5659 -0.0483 0.3186 0.1353 -0.6264 0.022 -0.1461 0.0219 0.1657 0.0263 0.0834 0.0461 -0.0185 0.2516 -0.0125 0.0828 -32.3362 8.738 1.5262 15 4.9694 -0.6372 2.2766 1.4011 -0.52 1.1909 0.1747 0.1312 -0.3633 -0.086 -0.0537 0.0514 0.1752 0.0217 -0.121 0.099 0.036 0.0146 0.2727 0.02 0.1102 -30.5797 2.5753 8.3875 16 2.3478 -1.7425 0.5797 4.0748 -1.3517 2.1614 -0.0165 -0.0976 0.0778 0.1985 -0.0101 -0.0204 -0.0104 0.0251 0.0266 0.0235 0.02 -0.0176 0.2473 0.0147 0.0793 -28.8304 7.076 22.0118 17 5.283 -2.0571 1.5601 3.5582 -0.1073 3.0003 0.0809 0.0386 -0.571 0.2328 0.0808 0.3293 0.302 -0.1407 -0.1617 0.2043 0.0246 -0.0169 0.2856 0.0382 0.1911 -26.5955 -9.9112 38.1989 18 1.825 -1.2973 1.5558 2.5366 -1.3808 4.3966 -0.1535 -0.1779 -0.0842 0.4567 0.1977 0.0928 -0.238 -0.2015 -0.0442 0.0905 0.0319 -0.0024 0.2767 0.0523 0.1448 -26.5569 -2.3999 37.2453
精密化 TLSグループ 大きな表を表示 (5 x 18) 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 B374 - 393