ソフトウェア 名称 バージョン 分類 NB SCALA3.3.9データスケーリング Show PHASER位相決定 Show REFMAC精密化 Show PDB_EXTRACT3.005 データ抽出 Show MOSFLMデータ削減
精密化 構造決定の手法 : 分子置換開始モデル : PDB ENTRY 3LS0解像度 : 1.85→21.76 Å / Cor.coef. Fo :Fc : 0.961 / Cor.coef. Fo :Fc free : 0.937 / WRfactor Rfree : 0.219 / WRfactor Rwork : 0.178 / Occupancy max : 1 / Occupancy min : 0.5 / FOM work R set : 0.84 / SU B : 5.929 / SU ML : 0.093 / SU R Cruickshank DPI : 0.145 / SU Rfree : 0.134 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.145 / ESU R Free : 0.134 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLYRfactor 反射数 %反射 Selection details Rfree 0.218 1175 5.1 % RANDOM Rwork 0.179 - - - obs 0.181 22914 99.59 % -
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 max : 42.43 Å2 / Biso mean : 27.76 Å2 / Biso min : 2 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.04 Å2 0 Å2 0.24 Å2 2- - 0.04 Å2 0 Å2 3- - - 0.06 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.85→21.76 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2070 0 4 241 2315
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_d0.027 0.022 2110 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg2.01 1.981 2865 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg5.046 5 272 X-RAY DIFFRACTION r_dihedral_angle_2_deg37.451 25.556 99 X-RAY DIFFRACTION r_dihedral_angle_3_deg16.276 15 370 X-RAY DIFFRACTION r_dihedral_angle_4_deg17.584 15 12 X-RAY DIFFRACTION r_chiral_restr0.182 0.2 320 X-RAY DIFFRACTION r_gen_planes_refined0.011 0.021 1614 X-RAY DIFFRACTION r_gen_planes_otherX-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_it1.162 1.5 1338 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it1.871 2 2146 X-RAY DIFFRACTION r_scbond_it3.36 3 772 X-RAY DIFFRACTION r_scangle_it5.174 4.5 715 X-RAY DIFFRACTION r_rigid_bond_restrX-RAY DIFFRACTION r_sphericity_freeX-RAY DIFFRACTION r_sphericity_bonded
Refine LS restraints NCS Dom-ID : 1 / Auth asym-ID : A / Ens-ID : 1 / Refine-ID : X-RAY DIFFRACTION
数 タイプ Rms dev position (Å)Weight position 531 medium positional0.54 0.5 492 loose positional0.75 5 531 medium thermal0.86 2 492 loose thermal1.27 10
LS精密化 シェル 解像度 : 1.85→1.898 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.336 73 - Rwork 0.285 1521 - all - 1594 - obs - - 95.68 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 16) 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 15.2167 -6.896 14.6204 3.1267 -6.6627 15.3953 -0.0093 0.0905 -0.1995 0.0066 -0.0312 0.086 -0.1177 0.0423 0.0406 0.3039 -0.0051 -0.0467 0.0821 0.02 0.1141 64.942 -4.041 31.504 2 8.0653 1.3556 5.6261 0.452 1.7726 7.0068 0.8898 0.561 -2.5254 0.1252 0.2432 -0.2942 0.4933 0.9301 -1.1329 0.2141 -0.0347 -0.3791 0.6063 0.3821 1.3632 44.435 -13.759 24.246 3 3.273 -1.6144 3.132 1.7338 -1.3665 4.4307 0.0293 0.0222 -0.1988 -0.0579 0.0139 0.0695 -0.047 0.0715 -0.0433 0.192 -0.0207 -0.0355 0.0896 -0.0015 0.0627 21.033 -9.957 19.877 4 4.9075 -0.3713 1.0915 1.6931 -0.0091 4.0903 0.1163 0.3141 -0.0791 -0.1334 -0.0291 0.1763 -0.1489 -0.4076 -0.0873 0.1841 0.0371 -0.0711 0.1324 0.0055 0.0425 9.103 -0.512 10.533 5 6.6999 -0.9111 0.5464 3.0588 0.3511 4.7571 -0.1813 -0.2266 0.2502 0.1008 -0.0133 -0.1203 -0.2338 0.2089 0.1946 0.1878 -0.0078 -0.0612 0.0878 -0.0093 0.0323 26.411 -1.059 19.188 6 6.079 -2.8838 1.6572 3.2861 -1.5798 3.9833 -0.142 -0.2769 0.2016 -0.0038 -0.0019 -0.3877 -0.08 0.4554 0.1438 0.1913 -0.0302 -0.0324 0.1482 0.0053 0.061 31.813 -3.794 12.465 7 5.9473 0.6673 -0.3454 4.6444 2.9748 7.5523 0.0881 0.6802 0.3264 -0.4201 -0.0648 -0.0811 -0.5754 -0.7826 -0.0234 0.2727 0.0558 -0.0688 0.2298 0.0423 0.0535 12.811 2.216 1.429 8 2.5198 -0.6536 1.6295 2.3913 -1.6807 5.4188 -0.0809 0.0334 -0.3744 -0.2031 0.0544 -0.0751 0.287 0.0502 0.0264 0.2306 -0.008 -0.0037 0.0862 -0.0055 0.0866 25.349 -10.985 10.115 9 7.9135 5.4474 8.9039 3.8869 5.3815 14.144 0.1831 0.0527 -0.6155 0.1426 -0.0249 -0.5179 0.0026 0.4025 -0.1581 0.2558 0.0082 -0.0242 0.1013 -0.0043 0.1891 -14.732 -6.256 -29.008 10 8.1403 0.1911 -6.4035 4.0751 -3.8401 9.1438 -0.1331 0.1352 -0.3244 -0.106 0.0611 0.3618 0.1463 -0.771 0.0719 0.2331 -0.0104 -0.0831 0.4964 -0.1109 0.0998 7.007 -14.068 -23.11 11 3.8211 1.7188 3.1323 1.0363 1.2412 4.1195 -0.0204 0.1 -0.1963 -0.0239 0.0195 -0.1153 0.0381 0.0019 0.0008 0.2678 0.001 -0.0458 0.0958 -0.0127 0.0379 27.677 -8.349 -18.866 12 6.0085 -1.2613 1.652 1.4753 -0.9473 4.8559 0.0414 -0.2353 0.013 0.0474 -0.0311 -0.0241 -0.1958 0.4178 -0.0103 0.2389 -0.0352 -0.0585 0.1354 0.0046 0.0158 38.736 0.547 -11.685 13 13.7183 -0.2413 0.2914 6.1447 -2.5927 3.9213 -0.0727 0.4082 0.6656 -0.1984 0.0245 0.1688 -0.3834 -0.2058 0.0481 0.1809 0.0153 -0.0529 0.0986 0.019 0.0486 21.094 0.82 -18.48 14 7.1167 2.3345 1.9044 1.9315 0.8778 4.5317 -0.2549 -0.0867 0.0522 -0.3305 -0.092 0.3146 -0.1306 -0.8535 0.347 0.2598 0.0219 -0.1019 0.2704 -0.0632 0.1021 11.921 -4.86 -13.255 15 7.4922 1.693 1.4084 2.2483 -0.2555 4.0537 -0.0445 -0.3136 0.3458 0.1205 -0.0267 0.1356 -0.5704 0.2088 0.0713 0.3097 -0.0116 -0.0388 0.1045 -0.0267 0.0261 32.55 3.988 -4.248 16 7.8577 3.7565 3.81 2.9806 2.4324 5.5423 -0.028 -0.0364 -0.3699 0.0851 0.0227 -0.0897 0.2988 -0.18 0.0054 0.2703 0.0156 -0.0268 0.0915 -0.0052 0.0385 23.583 -9.423 -8.858
精密化 TLSグループ 大きな表を表示 (5 x 16) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A17 - 24 2 X-RAY DIFFRACTION 2 A25 - 37 3 X-RAY DIFFRACTION 3 A38 - 59 4 X-RAY DIFFRACTION 4 A60 - 80 5 X-RAY DIFFRACTION 5 A81 - 89 6 X-RAY DIFFRACTION 6 A90 - 113 7 X-RAY DIFFRACTION 7 A114 - 129 8 X-RAY DIFFRACTION 8 A130 - 149 9 X-RAY DIFFRACTION 9 B17 - 27 10 X-RAY DIFFRACTION 10 B28 - 40 11 X-RAY DIFFRACTION 11 B41 - 59 12 X-RAY DIFFRACTION 12 B60 - 80 13 X-RAY DIFFRACTION 13 B81 - 88 14 X-RAY DIFFRACTION 14 B89 - 106 15 X-RAY DIFFRACTION 15 B107 - 127 16 X-RAY DIFFRACTION 16 B128 - 149