ソフトウェア 名称 バージョン 分類 REFMAC5.8.0267精密化 PDB_EXTRACT3.27 データ抽出 xia2データ削減 STARANISOデータスケーリング MoRDa位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 4RJI解像度 : 1.64→100.662 Å / Cor.coef. Fo :Fc : 0.971 / Cor.coef. Fo :Fc free : 0.956 / SU B : 4.341 / SU ML : 0.072 / 交差検証法 : FREE R-VALUE / ESU R : 0.122 / ESU R Free : 0.111 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.1751 4841 4.932 % Rwork 0.1452 93311 - all 0.147 - - obs - 98152 64.516 %
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 BULK SOLVENT原子変位パラメータ Biso mean : 19.878 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.02 Å2 0.01 Å2 0 Å2 2- - 0.02 Å2 -0 Å2 3- - - -0.064 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.64→100.662 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 8730 0 255 1049 10034
拘束条件 大きな表を表示 (5 x 32) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.014 0.013 9204 X-RAY DIFFRACTION r_bond_other_d0.001 0.014 8623 X-RAY DIFFRACTION r_angle_refined_deg1.759 1.646 12591 X-RAY DIFFRACTION r_angle_other_deg1.485 1.581 19768 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.55 5 1182 X-RAY DIFFRACTION r_dihedral_angle_2_deg27.622 20.288 520 X-RAY DIFFRACTION r_dihedral_angle_3_deg12.047 15 1377 X-RAY DIFFRACTION r_dihedral_angle_4_deg19.258 15 99 X-RAY DIFFRACTION r_chiral_restr0.088 0.2 1213 X-RAY DIFFRACTION r_gen_planes_refined0.01 0.02 10562 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 2078 X-RAY DIFFRACTION r_nbd_refined0.215 0.2 2042 X-RAY DIFFRACTION r_symmetry_nbd_other0.185 0.2 8498 X-RAY DIFFRACTION r_nbtor_refined0.161 0.2 4531 X-RAY DIFFRACTION r_symmetry_nbtor_other0.085 0.2 4086 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.183 0.2 895 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_other0.184 0.2 12 X-RAY DIFFRACTION r_metal_ion_refined0.026 0.2 5 X-RAY DIFFRACTION r_symmetry_nbd_refined0.169 0.2 46 X-RAY DIFFRACTION r_nbd_other0.167 0.2 188 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.14 0.2 63 X-RAY DIFFRACTION r_mcbond_it1.212 1.685 4675 X-RAY DIFFRACTION r_mcbond_other1.209 1.684 4674 X-RAY DIFFRACTION r_mcangle_it1.847 2.52 5844 X-RAY DIFFRACTION r_mcangle_other1.847 2.521 5845 X-RAY DIFFRACTION r_scbond_it2.538 2.074 4529 X-RAY DIFFRACTION r_scbond_other2.417 2.043 4494 X-RAY DIFFRACTION r_scangle_it3.537 3.012 6737 X-RAY DIFFRACTION r_scangle_other3.389 2.964 6696 X-RAY DIFFRACTION r_lrange_it6.071 22.208 10633 X-RAY DIFFRACTION r_lrange_other5.819 21.547 10343 X-RAY DIFFRACTION r_ncsr_local_group_10.076 0.05 18465
Refine LS restraints NCS Ens-ID Dom-ID Auth asym-ID Refine-ID タイプ Rms dev position (Å)Weight position 1 1 AX-RAY DIFFRACTION Local ncs0.07615 0.05008 1 2 BX-RAY DIFFRACTION Local ncs0.07615 0.05008
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 20
大きな表を表示 (11 x 20) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Rfactor all Num. reflection all Fsc free Fsc work % reflection obs (%)WRfactor Rwork 1.64-1.683 0.185 9 0.231 207 0.229 11081 0.869 0.867 1.9493 0.221 1.683-1.729 0.319 42 0.233 850 0.237 10794 0.86 0.867 8.2639 0.219 1.729-1.779 0.258 77 0.223 1454 0.225 10516 0.853 0.885 14.5588 0.206 1.779-1.834 0.249 110 0.217 1881 0.218 10207 0.877 0.894 19.5062 0.195 1.834-1.894 0.229 141 0.203 2539 0.204 9916 0.902 0.902 27.027 0.178 1.894-1.96 0.23 190 0.2 4067 0.202 9620 0.886 0.896 44.2516 0.172 1.96-2.034 0.23 330 0.195 5919 0.197 9297 0.892 0.906 67.2152 0.167 2.034-2.117 0.213 409 0.189 8181 0.19 8959 0.916 0.918 95.8812 0.157 2.117-2.212 0.187 363 0.168 8216 0.168 8579 0.94 0.939 100 0.136 2.212-2.319 0.175 436 0.153 7790 0.154 8226 0.952 0.954 100 0.121 2.319-2.445 0.186 398 0.139 7452 0.141 7850 0.95 0.962 100 0.107 2.445-2.593 0.181 410 0.136 7035 0.138 7445 0.959 0.968 100 0.104 2.593-2.772 0.172 350 0.136 6688 0.138 7038 0.963 0.969 100 0.107 2.772-2.994 0.188 339 0.137 6219 0.14 6558 0.96 0.97 100 0.109 2.994-3.279 0.178 312 0.14 5737 0.142 6049 0.965 0.972 100 0.118 3.279-3.666 0.151 245 0.13 5287 0.131 5532 0.975 0.98 100 0.114 3.666-4.232 0.133 246 0.116 4661 0.117 4907 0.981 0.984 100 0.104 4.232-5.181 0.123 176 0.111 4034 0.112 4210 0.983 0.986 100 0.1 5.181-7.317 0.176 167 0.149 3188 0.15 3355 0.972 0.976 100 0.131 7.317-100.662 0.191 91 0.169 1906 0.17 1997 0.964 0.968 100 0.166
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 2) 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 0.1314 -0.0461 0.0252 0.0613 -0.0134 0.0155 0.0245 0.0098 0.0317 -0.0174 -0.0229 -0.0156 0.0073 0.011 -0.0016 0.0141 0.0002 0.009 0.0178 -0.0026 0.0129 -18.1266 -36.1116 21.4145 2 0.1502 -0.0545 0.0486 0.035 -0.005 0.0791 0.0216 0.0074 0.0306 -0.0137 -0.0077 -0.0113 -0.0066 -0.0015 -0.0139 0.0224 0.0003 0.0111 0.0034 0.0029 0.0161 -55.6772 -20.2871 12.8864
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 ALLA15 - 594 2 X-RAY DIFFRACTION 1 ALLA701 - 717 3 X-RAY DIFFRACTION 2 ALLB15 - 598 4 X-RAY DIFFRACTION 2 ALLB701 - 710