ソフトウェア 名称 バージョン 分類 HKL-2000データ収集 PHASER位相決定 REFMAC5.2.0019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 : PDB ENTRY 2CFH解像度 : 2→28.28 Å / Cor.coef. Fo :Fc : 0.953 / Cor.coef. Fo :Fc free : 0.934 / SU B : 8.431 / SU ML : 0.115 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.151 / ESU R Free : 0.143 / 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 0.23238 1403 5 % RANDOM Rwork 0.19622 - - - all 0.19799 26643 - - obs 0.19799 26643 100 % -
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 : BABINET MODEL WITH MASK原子変位パラメータ Biso mean : 37.625 Å2 Baniso -1 Baniso -2 Baniso -3 1- 2.26 Å2 0 Å2 0 Å2 2- - -0.2 Å2 0 Å2 3- - - -2.06 Å2
精密化ステップ サイクル : LAST / 解像度 : 2→28.28 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2314 0 18 99 2431
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_d0.009 0.022 2373 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.115 1.971 3203 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg5.519 5 303 X-RAY DIFFRACTION r_dihedral_angle_2_deg38.761 24.906 106 X-RAY DIFFRACTION r_dihedral_angle_3_deg15.512 15 424 X-RAY DIFFRACTION r_dihedral_angle_4_deg15.789 15 12 X-RAY DIFFRACTION r_chiral_restr0.078 0.2 367 X-RAY DIFFRACTION r_gen_planes_refined0.004 0.02 1766 X-RAY DIFFRACTION r_gen_planes_otherX-RAY DIFFRACTION r_nbd_refined0.194 0.2 1065 X-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refined0.301 0.2 1659 X-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refined0.128 0.2 109 X-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refined0.192 0.2 42 X-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refined0.151 0.2 6 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_it1.653 2 1519 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it2.541 3 2375 X-RAY DIFFRACTION r_scbond_it4.242 4 947 X-RAY DIFFRACTION r_scangle_it5.78 6 825 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→2.052 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.335 102 - Rwork 0.264 1933 - obs - - 100 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 19) 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 9.5924 7.1406 -6.842 6.8167 -3.7273 7.6956 -0.5213 1.0346 0.8012 -0.8043 0.6816 1.0185 -0.0938 -0.6661 -0.1602 -0.0925 -0.0123 -0.0157 -0.0931 0.0788 -0.025 -18.3056 2.271 18.3248 2 3.7926 -0.2954 -0.82 4.39 -0.7324 4.5654 -0.0411 -0.4449 0.0159 0.2924 -0.0557 -0.7028 0.1886 0.7678 0.0967 -0.1449 0.0617 0.0185 -0.0205 0.0329 -0.0109 -2.7656 2.6751 21.0386 3 2.1582 0.1162 -1.061 3.738 -1.2312 7.0173 -0.355 0.7189 -0.3311 -0.9013 0.2234 0.2336 1.1562 -0.609 0.1316 0.2208 -0.1361 0.0531 0.0587 -0.0745 0.0092 -12.3606 -4.7028 -2.1794 4 0.2088 -0.8053 -0.3451 3.113 1.1434 5.6202 0.1125 0.2057 0.0937 -0.2894 -0.016 0.3401 -0.0432 -0.436 -0.0965 -0.0763 -0.0111 0.0153 0.0136 -0.0014 -0.0513 -12.9855 7.7636 -0.1015 5 3.47 -2.0103 0.7968 5.1529 2.3098 6.0794 -0.2373 -0.4453 0.0554 0.1648 0.1633 -0.2742 -0.4875 0.183 0.0739 -0.1402 0.0095 0.0184 -0.1002 -0.0052 -0.0667 -7.6945 13.3238 19.9307 6 1.8868 -0.8099 -2.0897 7.8108 0.5281 4.1556 -0.0359 0.0831 -0.1641 -0.804 -0.0686 -0.2418 0.3856 0.212 0.1045 0.0005 0.044 0.0848 -0.0777 -0.01 -0.084 -4.8371 1.4214 3.6595 7 2.0393 -2.2475 -3.2074 2.477 3.5349 5.0446 0.0672 0.2848 0.1627 -0.4927 0.0356 -0.1788 -0.8102 -0.0005 -0.1028 -0.0042 0.0123 0.0458 -0.1273 0.0092 -0.0881 -9.4412 17.3957 9.3739 8 10.9151 -10.8081 -7.2457 19.758 10.2079 10.4266 -0.1479 -0.1111 -0.1265 -0.324 0.1907 -1.0075 0.6933 0.8665 -0.0428 0.0924 0.0705 0.1613 0.0638 0.0143 -0.0247 -0.2969 2.1463 -2.8181 9 8.3315 0.6016 1.685 6.8242 1.4078 24.1488 -0.3505 0.5307 -0.1861 0.2187 0.1812 0.9088 0.3652 -1.412 0.1693 0.0485 -0.1421 0.116 0.0235 0.0231 -0.0343 -19.1962 -5.3355 13.1782 10 18.2419 -0.8589 -1.0771 12.584 -17.2318 30.8581 0.2247 -0.3873 -0.3587 -0.2201 -0.8293 -0.7389 1.156 1.3197 0.6046 0.0583 0.0615 0.1187 -0.1011 0.051 0.0117 -10.4237 -8.5813 19.2975 11 9.2393 -5.2528 6.3968 5.2816 -3.7341 4.5078 0.3633 0.1579 0.0994 -0.1016 -0.3659 -0.7766 0.5647 0.8329 0.0026 -0.0444 0.0669 -0.0221 0.0419 0.0823 0.0889 -7.9853 -7.3008 31.6408 12 18.7034 -0.8673 -1.6913 13.1714 1.4174 20.3135 0.1476 -0.4221 1.0852 -0.316 -0.1622 0.6638 -0.975 -1.2907 0.0146 -0.0777 0.062 0.0182 -0.1637 0.0235 -0.0152 -24.9869 4.3916 27.292 13 9.2833 0.8051 -6.1056 15.6851 -0.4723 29.1633 -0.2142 -0.0781 0.7266 0.6346 0.1428 1.6676 -1.4339 -2.0903 0.0714 -0.0654 0.0904 0.0188 0.0957 0.0277 0.1334 -35.6076 -3.9202 34.9302 14 3.5536 1.4061 -3.9009 3.1632 -1.8156 8.1898 -0.0829 0.3989 0.1602 -0.4109 0.1844 0.2421 0.3241 -0.7934 -0.1015 -0.1033 -0.0593 -0.0528 -0.0796 0.0364 -0.0965 -31.1134 -11.1371 30.0443 15 9.9838 1.7725 -5.3508 5.9174 1.563 11.0448 -0.3202 0.8715 -0.3746 -0.9758 0.181 -0.3053 0.6124 -0.6095 0.1392 0.1656 -0.055 0.0318 -0.1074 -0.0083 -0.1206 -24.7593 -16.1312 24.0465 16 8.7667 1.4689 -4.3488 4.6586 2.6916 14.9572 -0.4145 0.1844 -0.6833 0.0212 -0.0277 -0.8853 0.9463 1.0288 0.4422 -0.0631 0.0569 0.0769 -0.1325 0.0685 -0.039 -16.1726 -10.986 27.0419 17 4.6161 -4.1323 -0.5989 11.4743 -2.3503 10.0811 -0.1912 -0.2484 0.5608 0.513 0.2955 -0.283 -0.6694 -0.0844 -0.1043 -0.1227 -0.0134 0.0067 -0.1802 0.0176 -0.1101 -24.5583 -1.7671 36.4392 18 6.0344 -1.3153 3.7658 10.4911 4.632 14.4111 0.335 0.089 -0.9632 -0.1077 -0.0256 -0.582 1.7063 0.1199 -0.3094 0.1274 -0.0364 0.0526 -0.1705 0.0226 0.0065 -21.906 -18.4641 30.1595 19 9.1002 -3.0429 5.0687 28.7111 17.1625 30.3422 -0.4044 -0.7313 0.1785 0.8805 0.2322 -0.6689 -0.7463 -0.0084 0.1722 -0.107 -0.0707 -0.0418 -0.0663 0.0158 -0.1632 -24.7269 -5.7963 44.3286
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 A16 - 23 2 X-RAY DIFFRACTION 2 A24 - 48 3 X-RAY DIFFRACTION 3 A49 - 77 4 X-RAY DIFFRACTION 4 A78 - 112 5 X-RAY DIFFRACTION 5 A113 - 129 6 X-RAY DIFFRACTION 6 A130 - 153 7 X-RAY DIFFRACTION 7 A154 - 162 8 X-RAY DIFFRACTION 8 A163 - 171 9 X-RAY DIFFRACTION 9 C2 - 9 10 X-RAY DIFFRACTION 10 C10 - 17 11 X-RAY DIFFRACTION 11 C24 - 41 12 X-RAY DIFFRACTION 12 C42 - 53 13 X-RAY DIFFRACTION 13 C58 - 68 14 X-RAY DIFFRACTION 14 C69 - 92 15 X-RAY DIFFRACTION 15 C93 - 103 16 X-RAY DIFFRACTION 16 C115 - 125 17 X-RAY DIFFRACTION 17 C126 - 138 18 X-RAY DIFFRACTION 18 C139 - 152 19 X-RAY DIFFRACTION 19 C153 - 158