ソフトウェア 名称 バージョン 分類 NB REFMAC5.2.0019精密化 Show PDB_EXTRACT3 データ抽出 Show SBC-Collectデータ収集 HKL-3000データ削減 HKL-3000データスケーリング HKL2Map位相決定 SHELXCD位相決定 SHELXEモデル構築 SHELXD位相決定 ARP/wARPモデル構築
精密化 解像度 : 1.6→30 Å / Cor.coef. Fo :Fc : 0.961 / Cor.coef. Fo :Fc free : 0.946 / SU B : 2.56 / SU ML : 0.048 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / ESU R : 0.083 / ESU R Free : 0.083 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. There is an unmodeled density in the cavity formed by residues: Y46, W85, W99, F154, Y154, E185.Rfactor 反射数 %反射 Selection details Rfree 0.198 1009 3.2 % RANDOM Rwork 0.17 - - - all 0.175 31607 - - obs 0.171 31539 97.14 % -
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 : 13.389 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.46 Å2 0 Å2 0 Å2 2- - 0.55 Å2 0 Å2 3- - - -0.09 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.6→30 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1685 0 12 295 1992
拘束条件 大きな表を表示 (5 x 24) 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 1779 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 1307 X-RAY DIFFRACTION r_angle_refined_deg1.318 1.97 2397 X-RAY DIFFRACTION r_angle_other_deg0.802 3 3176 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.837 5 215 X-RAY DIFFRACTION r_dihedral_angle_2_deg35.296 23.605 86 X-RAY DIFFRACTION r_dihedral_angle_3_deg11.407 15 345 X-RAY DIFFRACTION r_dihedral_angle_4_deg14.912 15 14 X-RAY DIFFRACTION r_chiral_restr0.078 0.2 245 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.02 1934 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 367 X-RAY DIFFRACTION r_nbd_refined0.206 0.2 322 X-RAY DIFFRACTION r_nbd_other0.189 0.2 1327 X-RAY DIFFRACTION r_nbtor_refined0.179 0.2 848 X-RAY DIFFRACTION r_nbtor_other0.086 0.2 925 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.145 0.2 172 X-RAY DIFFRACTION r_symmetry_vdw_refined0.143 0.2 7 X-RAY DIFFRACTION r_symmetry_vdw_other0.261 0.2 39 X-RAY DIFFRACTION r_symmetry_hbond_refined0.166 0.2 26 X-RAY DIFFRACTION r_mcbond_it1.13 1.5 1288 X-RAY DIFFRACTION r_mcbond_other0.225 1.5 412 X-RAY DIFFRACTION r_mcangle_it1.256 2 1693 X-RAY DIFFRACTION r_scbond_it2.258 3 854 X-RAY DIFFRACTION r_scangle_it3.099 4.5 698
LS精密化 シェル 解像度 : 1.6→1.642 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.224 55 - Rwork 0.195 1907 - all - 1962 - obs - - 83.52 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 20) 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 4.1526 1.2368 -1.0808 10.3358 5.4927 4.4236 0.0075 -0.0376 -0.0536 0.3177 -0.1999 -0.0096 0.0386 -0.3528 0.1924 0.0232 0.0071 0.0205 0.051 -0.0209 0.018 19.9294 9.7906 9.0849 2 0.1675 -0.9715 -0.2687 8.319 -0.6178 2.1953 0.0152 0.1005 0.0015 0.034 -0.0012 0.205 0.1126 -0.4163 -0.014 0.004 -0.0415 0.0106 0.0738 -0.0014 0.0547 21.7998 -3.1029 3.1019 3 0.0945 -0.3604 -0.2808 1.4066 1.045 0.8536 0.0726 0.024 0.074 0.0344 -0.125 0.0955 -0.0005 -0.1203 0.0524 0.0255 -0.0073 -0.0083 0.0691 -0.0003 0.0224 27.5717 7.7441 -2.5036 4 1.9544 -2.2881 0.9294 3.7747 -0.1042 1.4228 -0.0173 -0.0568 0.1388 0.0639 0.1167 -0.0768 0.0343 0.2823 -0.0995 0.0018 0.0183 -0.0051 0.0783 0.0248 0.0543 46.8066 5.5922 4.5451 5 2.8101 -2.1172 -1.0109 2.6832 1.9014 1.5577 0.0026 -0.3148 0.0262 0.1514 0.0552 -0.0852 0.007 0.1079 -0.0578 0.0302 0.0071 -0.0048 0.0737 0.023 0.0242 44.4051 9.5097 11.739 6 5.8695 -3.4816 -1.7631 2.0655 1.0633 1.2718 -0.0303 -0.2452 0.3586 -0.0343 0.1626 -0.3652 0.0555 0.0268 -0.1323 0.0069 -0.0007 0.0354 0.0834 -0.0646 0.0306 30.2643 23.6278 15.433 7 1.7617 -1.7986 -0.8919 2.9066 1.2575 0.564 0.1548 -0.015 -0.0089 -0.1615 -0.1692 -0.0178 -0.1073 -0.0055 0.0144 0.0834 0.0229 0.0159 0.0464 -0.0162 0.0051 27.8591 15.584 9.5279 8 1.9695 -0.4801 0.9448 1.8911 0.4031 4.6443 -0.0136 0.2786 -0.0221 0.0411 -0.0433 -0.0264 0.057 0.1726 0.0569 0.0039 0.0159 0.0235 0.0619 0.0025 0.0578 44.8247 1.1224 -2.8104 9 8.3683 -0.2698 4.3341 6.7692 -1.6605 2.5868 0.3302 0.41 -1.1347 -0.0693 -0.0252 -0.4263 0.8989 0.4416 -0.3049 0.1072 0.1254 0.0356 -0.0208 -0.024 0.1802 47.7829 -7.1201 0.456 10 1.8204 -1.1334 -0.3754 0.8666 0.1781 0.8876 -0.06 0.0361 0.0247 0.0712 0.0201 -0.033 0.0441 0.0902 0.0398 0.0254 0.0022 0.0062 0.0461 0.0105 0.0523 41.4005 5.1117 3.3531 11 10.1041 1.8795 -0.6556 4.7438 0.3068 0.0844 0.1884 0.2465 0.1194 0.2326 -0.1088 0.0393 -0.1947 -0.1543 -0.0796 0.0524 0.0213 0.0098 0.0283 -0.0069 0.0235 28.8412 21.1835 3.7721 12 6.9937 0.1272 3.3878 1.2284 0.9469 9.1257 -0.0376 -0.1847 0.522 -0.0604 -0.0134 0.0061 -0.3316 -0.074 0.051 0.023 -0.0188 0.0408 0.014 -0.0486 0.0968 36.7821 26.8871 7.663 13 1.2448 0.4033 -0.7583 4.151 0.72 0.6939 0.08 -0.2154 -0.0623 0.2269 -0.1192 0.0777 -0.0162 0.201 0.0392 0.0181 -0.0176 0.005 0.1 -0.0336 0.0253 44.301 22.183 13.1633 14 1.5648 2.3099 1.9798 4.0264 2.9838 3.7225 -0.081 0.2717 0.0351 -0.2162 0.0696 -0.0765 -0.1768 0.1347 0.0114 0.0229 0.0022 0.0089 0.056 0.0131 0.0246 32.2636 12.9217 -3.59 15 1.1588 -0.5201 0.4616 0.4675 -0.9788 4.876 -0.0458 0.0719 -0.1424 0.0279 -0.0076 0.0615 0.2225 0.1128 0.0534 0.0654 -0.0223 0.0101 0.0092 -0.0109 0.0295 30.5401 -6.8924 4.2252 16 1.5462 -0.443 1.809 0.1896 -1.0277 6.2536 -0.0947 0.1382 -0.2236 0.0231 0.0185 0.0292 0.4365 0.1384 0.0762 0.1077 -0.0121 0.0372 0.0001 -0.0649 0.0661 31.441 -12.3736 -1.3315 17 4.2494 1.0793 -5.5291 5.2126 -4.1015 8.6673 -0.1249 0.3633 -0.1385 -0.2998 0.0606 -0.1318 0.132 -0.3793 0.0642 0.0526 -0.039 0.0042 0.0761 -0.1155 0.0127 28.237 -9.3425 -12.8119 18 0.5011 0.1966 -0.3609 0.4196 0.545 1.6367 -0.0538 0.0537 -0.1303 0.0237 0.0268 -0.0448 0.0461 0.0369 0.027 0.0428 -0.0069 0.0145 0.0499 -0.013 0.0306 35.1358 0.3389 -2.2988 19 2.0179 2.5929 2.0411 9.5157 -2.5814 6.4442 -0.0654 0.1013 -0.0556 0.1235 -0.2288 -0.1843 -0.1549 0.3955 0.2942 0.0367 -0.0221 -0.0085 0.0424 0.0488 0.0225 32.697 -4.1091 18.2258 20 0.4935 -0.0914 -0.6273 0.6014 -1.568 5.6512 -0.0024 0.0845 -0.2085 0.0137 -0.069 0.0559 0.1248 0.0346 0.0714 0.0461 -0.0218 0.0058 0.0401 -0.0102 0.0314 30.0046 -2.6097 -0.6664
精密化 TLSグループ 大きな表を表示 (7 x 20) 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 AA5 - 13 8 - 16 2 X-RAY DIFFRACTION 2 AA14 - 22 17 - 25 3 X-RAY DIFFRACTION 3 AA23 - 34 26 - 37 4 X-RAY DIFFRACTION 4 AA35 - 41 38 - 44 5 X-RAY DIFFRACTION 5 AA42 - 55 45 - 58 6 X-RAY DIFFRACTION 6 AA56 - 69 59 - 72 7 X-RAY DIFFRACTION 7 AA70 - 84 73 - 87 8 X-RAY DIFFRACTION 8 AA85 - 88 88 - 91 9 X-RAY DIFFRACTION 9 AA89 - 96 92 - 99 10 X-RAY DIFFRACTION 10 AA97 - 106 100 - 109 11 X-RAY DIFFRACTION 11 AA107 - 113 110 - 116 12 X-RAY DIFFRACTION 12 AA114 - 121 117 - 124 13 X-RAY DIFFRACTION 13 AA122 - 135 125 - 138 14 X-RAY DIFFRACTION 14 AA136 - 143 139 - 146 15 X-RAY DIFFRACTION 15 AA144 - 156 147 - 159 16 X-RAY DIFFRACTION 16 AA157 - 167 160 - 170 17 X-RAY DIFFRACTION 17 AA168 - 174 171 - 177 18 X-RAY DIFFRACTION 18 AA175 - 188 178 - 191 19 X-RAY DIFFRACTION 19 AA189 - 199 192 - 202 20 X-RAY DIFFRACTION 20 AA200 - 208 203 - 211