ソフトウェア 名称 バージョン 分類 MAR345CCDデータ収集 PHASER位相決定 REFMAC5.2.0019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 : PDB entry 2GJZ解像度 : 2.2→42.84 Å / Cor.coef. Fo :Fc : 0.948 / Cor.coef. Fo :Fc free : 0.922 / SU B : 17.909 / SU ML : 0.237 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / ESU R : 0.345 / ESU R Free : 0.255 / 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 0.28139 2256 5.2 % RANDOM Rwork 0.22496 - - - obs 0.22786 41378 99.69 % -
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 : 27.708 Å2 Baniso -1 Baniso -2 Baniso -3 1- 4.04 Å2 -0 Å2 -0.06 Å2 2- - -3.6 Å2 0 Å2 3- - - -0.44 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.2→42.84 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 6540 0 38 165 6743
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_d0.012 0.022 6748 X-RAY DIFFRACTION r_bond_other_d0.002 0.02 4473 X-RAY DIFFRACTION r_angle_refined_deg1.421 1.961 9195 X-RAY DIFFRACTION r_angle_other_deg0.885 3.004 10949 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.792 5 856 X-RAY DIFFRACTION r_dihedral_angle_2_deg35.035 24.724 254 X-RAY DIFFRACTION r_dihedral_angle_3_deg16.52 15 1065 X-RAY DIFFRACTION r_dihedral_angle_4_deg20.331 15 18 X-RAY DIFFRACTION r_chiral_restr0.082 0.2 1033 X-RAY DIFFRACTION r_gen_planes_refined0.005 0.02 7482 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 1286 X-RAY DIFFRACTION r_nbd_refined0.196 0.2 1069 X-RAY DIFFRACTION r_nbd_other0.199 0.2 4208 X-RAY DIFFRACTION r_nbtor_refined0.179 0.2 3038 X-RAY DIFFRACTION r_nbtor_other0.087 0.2 3680 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.159 0.2 245 X-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refined0.183 0.2 7 X-RAY DIFFRACTION r_symmetry_vdw_other0.169 0.2 29 X-RAY DIFFRACTION r_symmetry_hbond_refined0.192 0.2 5 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_it0.658 1.5 5471 X-RAY DIFFRACTION r_mcbond_other0.125 1.5 1741 X-RAY DIFFRACTION r_mcangle_it0.785 2 6943 X-RAY DIFFRACTION r_scbond_it1.343 3 2990 X-RAY DIFFRACTION r_scangle_it1.921 4.5 2252 X-RAY DIFFRACTION r_rigid_bond_restrX-RAY DIFFRACTION r_sphericity_freeX-RAY DIFFRACTION r_sphericity_bonded
Refine LS restraints NCS Dom-ID : 1 / Refine-ID : X-RAY DIFFRACTION
Ens-ID Auth asym-ID 数 タイプ Rms dev position (Å)Weight position 1 A1461 loose positional0.25 5 2 A1359 loose positional0.23 5 3 H1544 loose positional0.11 5 4 H155 loose positional0.38 5 5 H973 loose positional0.23 5 1 A1461 loose thermal0.73 10 2 A1359 loose thermal1.29 10 3 H1544 loose thermal1 10 4 H155 loose thermal1.93 10 5 H973 loose thermal0.82 10
LS精密化 シェル 解像度 : 2.2→2.26 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.371 162 - Rwork 0.284 2981 - obs - - 98.65 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 28) 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 1.2066 -1.0299 -0.4236 18.0608 -3.1853 0.8809 -0.131 -0.138 0.1265 0.1981 0.2166 -0.0837 0.3149 0.303 -0.0856 0.2644 0.0128 -0.0224 0.1846 0.0098 0.0473 38.5186 9.2498 17.0299 2 1.5338 0.4885 -0.2753 1.1757 0.4663 1.7891 0.0734 -0.1052 0.231 -0.2481 -0.0301 -0.1723 0.0021 0.0871 -0.0433 0.2557 0.0066 0.032 0.1073 -0.0048 0.0529 39.8384 5.5629 4.7341 3 2.203 -0.921 0.0117 9.4875 0.6598 2.1523 0.0241 -0.1429 0.0388 0.0383 -0.1481 -0.0965 -0.1932 0.1178 0.124 0.1791 -0.0055 0.0231 0.149 0.0149 -0.0213 36.4709 8.1688 10.7481 4 6.9872 0.6196 -0.843 2.2347 0.0143 1.7302 0.0661 0.0349 -0.0977 0.1252 -0.1485 0.482 -0.112 -0.2592 0.0825 0.2243 0.0109 0.0032 0.0776 -0.034 0.1259 9.8159 26.9452 19.5083 5 11.4215 2.5274 -3.232 0.5648 -0.6689 1.3022 -0.1686 -1.7567 -0.4869 0.0889 -0.1073 0.239 -0.0918 0.35 0.2759 0.2762 0.0468 0.038 0.2803 0.083 0.0518 9.8287 24.3394 30.8788 6 14.8918 0.6872 -5.228 1.7222 0.5602 2.9982 -0.3359 -0.1581 -0.0954 -0.0365 0.116 0.5148 0.4076 -0.0961 0.2199 0.1453 -0.0276 0.0319 0.1002 -0.0211 0.1878 11.8875 22.4331 20.001 7 17.4246 0.4276 1.182 2.783 0.8256 1.058 -0.3552 -0.6829 0.223 0.1696 0.0265 0.6371 0.0756 -0.1005 0.3287 0.2434 0.091 0.0118 0.2046 -0.1013 0.087 6.6564 32.1323 28.8761 8 5.6289 1.0722 -3.923 1.2366 -1.0146 4.022 0.1738 0.2617 0.3839 -0.3998 0.0616 0.4179 -0.1571 -0.2401 -0.2354 0.3138 0.0226 -0.0549 0.0667 -0.0128 0.0746 18.6717 -2.2091 -2.3508 9 5.7794 -1.5672 -1.2768 6.0216 1.2861 0.4399 0.0382 -0.7339 0.2542 0.2914 0.075 -0.308 -0.1098 0.099 -0.1132 0.1743 0.0117 -0.0279 0.1437 0.0193 0.068 24.4232 -1.831 9.5353 10 1.7074 0.2249 -0.8448 0.9726 0.1857 0.5277 -0.0319 -0.0334 -0.2187 0.0121 -0.1095 0.1701 -0.0216 -0.0406 0.1414 0.2695 0.0464 -0.034 0.0816 -0.004 0.0781 21.7851 -7.8253 1.8482 11 1.1375 -0.2677 -0.0983 1.4515 0.4463 0.3186 0.203 0.0109 0.0305 -0.1645 -0.1728 0.2247 -0.0044 -0.0556 -0.0303 0.2062 0.0275 -0.0176 0.1427 0.048 0.1358 15.6841 8.9809 5.9671 12 0.2743 1.0382 -0.6064 7.6919 -2.6124 1.3673 -0.0306 0.0067 -0.0936 -0.1928 0.0784 0.0217 -0.1841 -0.0453 -0.0479 0.1065 0.0016 -0.0286 0.1093 -0.0003 0.1572 7.9838 16.9048 11.4991 13 8.8626 9.5375 0.8336 10.2637 0.8971 0.0784 0.5079 -0.0397 1.3486 -0.0044 -0.7668 1.1133 0.9677 -0.2044 0.2589 0.4705 0.0396 -0.0457 0.0612 0.0262 0.2398 4.8447 32.2 3.6053 14 1.8066 0.3867 1.3186 32.917 -0.5617 4.6624 -0.0806 0.2322 0.5662 -1.6661 -0.0376 1.0875 0.0153 -0.3015 0.1182 0.0191 -0.0285 -0.1086 0.108 0.0252 0.2991 0.4761 16.7918 4.5712 15 2.0283 -0.2032 2.4807 1.0448 0.3323 3.4662 0.1349 -0.2618 -0.1644 0.277 0.1158 0.2613 0.3429 -0.335 -0.2507 0.313 -0.0455 0.0574 0.0934 0.0213 0.091 17.9538 -1.3383 43.2238 16 4.2356 0.9624 -0.9094 2.5365 -0.7465 0.321 -0.1337 0.2344 0.0429 -0.5665 0.1398 0.0044 -0.5065 0.0495 -0.0061 0.1697 0.042 -0.0105 0.1068 0.0509 0.0891 25.7756 1.8854 37.3573 17 1.5393 -0.414 0.3545 1.0418 -0.2066 0.4548 0.0094 0.0373 0.1872 0.0985 -0.0864 0.0746 -0.0932 0.0081 0.0769 0.2692 -0.0509 0.0224 0.0903 0.0024 0.0906 23.1505 3.1586 40.5012 18 0.7487 0.3897 0.3091 1.2593 0.0461 0.7703 0.0742 0.0684 -0.0743 0.1667 -0.0895 0.4228 0.2247 -0.0887 0.0154 0.1158 -0.0312 0.0568 0.1059 0.0003 0.197 7.5959 -17.7842 31.6618 19 0.5528 -0.3078 0.1766 5.0704 -1.6868 0.5715 -0.0716 0.0379 0.0694 0.2891 0.0892 -0.1507 0.1027 -0.0121 -0.0176 0.0854 -0.0214 0.0186 0.1357 -0.0124 0.1641 7.5188 -21.057 30.1333 20 3.3859 -6.656 -1.5929 17.8635 2.9247 0.7583 -0.0093 -0.0717 -0.7087 0.2145 -0.6874 1.1165 0.3093 -0.2385 0.6968 0.2886 -0.0866 -0.0139 0.0849 -0.0216 0.2597 3.1054 -34.9687 37.9668 21 5.1306 -6.0582 -0.644 12.0628 -3.6339 4.0142 0.0317 -0.6237 -0.3914 1.0103 -0.1062 1.5294 -0.4409 -0.3914 0.0746 0.1294 -0.0148 0.0847 0.1278 0.0501 0.2374 -0.4838 -20.0346 36.5867 22 2.7193 5.0352 2.1895 18.5701 1.7804 7.5382 -0.0729 0.0303 0.3411 0.2731 0.0407 0.6858 -0.0112 0.1585 0.0322 0.2684 0.0197 -0.0094 0.1923 0.0499 0.01 36.2584 -4.5702 24.8879 23 1.3401 5.5464 1.0952 23.5482 3.4692 2.8053 -0.0261 0.1915 -0.2956 -1.2151 -0.0268 -1.4141 -0.3495 0.0733 0.0529 0.0049 -0.0023 0.0618 0.2265 0.0205 0.182 39.9654 -18.0882 26.1526 24 1.0904 -0.1409 0.2002 1.9148 0.5132 2.4338 0.0377 -0.0288 -0.1158 0.1547 -0.0633 -0.2111 0.1916 0.1236 0.0255 0.193 0.0185 -0.019 0.1246 0.021 0.0843 39.0481 -9.1599 38.0878 25 1.5814 1.4769 -0.25 8.9471 0.9444 2.8182 -0.0292 0.045 -0.0682 0.0651 -0.0279 -0.2989 0.232 0.0567 0.0571 0.1493 0.0103 -0.0139 0.1644 0.028 0.0223 35.9871 -11.631 31.7912 26 5.3016 -0.6285 0.6643 2.0202 -0.0565 1.3321 0.0984 -0.0561 -0.0627 -0.165 -0.0843 0.3987 0.1135 -0.1834 -0.0141 0.2376 -0.0351 0.0115 0.0899 -0.0311 0.1195 9.6379 -30.2378 21.8516 27 7.7754 -0.8555 2.7898 1.8345 -1.3317 2.842 -0.232 0.8421 0.1253 -0.2683 0.1912 0.1472 0.1491 -0.1315 0.0408 0.3256 -0.0758 -0.0004 0.1503 0.0042 -0.0221 13.707 -26.9204 15.8466 28 3.7581 -1.1906 0.2356 1.8212 -0.191 1.0415 -0.3434 0.8757 -0.1556 -0.1844 0.0789 0.5153 0.0457 -0.1194 0.2645 0.3307 -0.115 -0.0325 0.1809 -0.0616 0.096 6.4463 -31.6988 14.3488
精密化 TLSグループ 大きな表を表示 (5 x 28) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A1 - 24 2 X-RAY DIFFRACTION 2 A25 - 69 3 X-RAY DIFFRACTION 3 A70 - 105 4 X-RAY DIFFRACTION 4 A106 - 140 5 X-RAY DIFFRACTION 5 A141 - 161 6 X-RAY DIFFRACTION 6 A162 - 186 7 X-RAY DIFFRACTION 7 A187 - 211 8 X-RAY DIFFRACTION 8 B1 - 37 9 X-RAY DIFFRACTION 9 B38 - 51 10 X-RAY DIFFRACTION 10 B52 - 97 11 X-RAY DIFFRACTION 11 B98 - 142 12 X-RAY DIFFRACTION 12 B143 - 192 13 X-RAY DIFFRACTION 13 B193 - 210 14 X-RAY DIFFRACTION 14 B211 - 221 15 X-RAY DIFFRACTION 15 H1 - 39 16 X-RAY DIFFRACTION 16 H40 - 57 17 X-RAY DIFFRACTION 17 H58 - 101 18 X-RAY DIFFRACTION 18 H102 - 142 19 X-RAY DIFFRACTION 19 H143 - 194 20 X-RAY DIFFRACTION 20 H196 - 211 21 X-RAY DIFFRACTION 21 H212 - 221 22 X-RAY DIFFRACTION 22 L1 - 10 23 X-RAY DIFFRACTION 23 L11 - 25 24 X-RAY DIFFRACTION 24 L26 - 69 25 X-RAY DIFFRACTION 25 L70 - 105 26 X-RAY DIFFRACTION 26 L106 - 140 27 X-RAY DIFFRACTION 27 L141 - 170 28 X-RAY DIFFRACTION 28 L171 - 211