ソフトウェア 名称 バージョン 分類 BUSTER2.10.4精密化 autoPROC1.0.5データ削減 Aimless0.7.7データスケーリング MOLREP位相決定 PDB_EXTRACT3.27 データ抽出
精密化 構造決定の手法 : 分子置換開始モデル : 1GQW解像度 : 2.695→79.74 Å / Cor.coef. Fo :Fc : 0.924 / Cor.coef. Fo :Fc free : 0.904 / SU R Cruickshank DPI : 0.509 / 交差検証法 : THROUGHOUT / SU R Blow DPI : 0.5 / SU Rfree Blow DPI : 0.322 / SU Rfree Cruickshank DPI : 0.328 Rfactor 反射数 %反射 Selection details Rfree 0.287 1166 - RANDOM Rwork 0.2397 - - - obs 0.242 23225 97.6 % -
原子変位パラメータ Biso mean : 71.47 Å2 Baniso -1 Baniso -2 Baniso -3 1- -9.7423 Å2 0 Å2 0 Å2 2- - 7.8724 Å2 0 Å2 3- - - 1.8699 Å2
Refine analyze Luzzati coordinate error obs : 0.41 Å精密化ステップ サイクル : final / 解像度 : 2.695→79.74 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4050 0 12 35 4097 Biso mean - - 110.65 55.68 - 残基数 - - - - 508
拘束条件 Refine-ID タイプ Dev ideal 数 Restraint function Weight X-RAY DIFFRACTION t_bond_d0.008 4202 HARMONIC2 X-RAY DIFFRACTION t_angle_deg0.94 5732 HARMONIC2 X-RAY DIFFRACTION t_dihedral_angle_d1400 SINUSOIDAL2 X-RAY DIFFRACTION t_gen_planes724 HARMONIC5 X-RAY DIFFRACTION t_it4202 HARMONIC10 X-RAY DIFFRACTION t_chiral_improper_torsion529 SEMIHARMONIC5 X-RAY DIFFRACTION t_ideal_dist_contact3133 SEMIHARMONIC4 X-RAY DIFFRACTION t_omega_torsion3.02 X-RAY DIFFRACTION t_other_torsion18.34
LS精密化 シェル 解像度 : 2.695→2.71 ÅRfactor 反射数 %反射 Rfree 0.3036 23 - Rwork 0.3429 - - obs - - 97.83 %
精密化 TLS Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 14) 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 8.834 0.4038 4.7526 4.8033 4.0407 7.524 0.3175 0.2583 -0.164 0.2583 0.0175 1.2567 -0.164 1.2567 -0.335 0.7776 -0.0864 -0.0006 0.2495 0.0987 0.8653 38.1653 14.034 7.8929 2 2.6937 -1.6194 -0.7889 2.4369 1.7454 7.4251 -0.0818 0.9546 0.3442 0.9546 0.1362 0.9597 0.3442 0.9597 -0.0544 1.0727 -0.0879 -0.1217 0.4445 0.0373 0.7228 34.7115 9.7023 21.374 3 3.1819 -0.7695 0.8404 2.1087 -0.661 2.5419 0.1087 0.3478 0.2245 0.3478 -0.0975 -0.067 0.2245 -0.067 -0.0112 0.8399 -0.1017 -0.0104 0.1547 0.0121 0.5196 16.5997 11.1456 13.6774 4 9.9062 5.4053 0.1551 0 -4.336 2.718 0.0539 -0.2168 0.569 -0.2168 -0.1739 -0.4145 0.569 -0.4145 0.12 0.6214 -0.0003 -0.0348 0.1782 -0.0245 0.6128 4.573 8.2895 5.036 5 5.1268 4.1981 2.5127 2.8468 5.9923 2.5976 -0.2185 0.6881 0.1796 0.6881 0.1202 0.6703 0.1796 0.6703 0.0983 0.7262 -0.0064 -0.0962 0.119 0.0436 0.5929 28.5925 3.9832 7.1284 6 3.6377 1.1017 1.5428 1.015 0.2582 2.1303 -0.0584 0.7733 0.1475 0.7733 0.0253 0.0327 0.1475 0.0327 0.0332 0.9938 -0.1143 0.0791 0.2597 0.037 0.5736 15.7569 11.5242 14.6892 7 4.8221 -2.8234 -2.4393 5.3916 3.9164 5.8833 0.2445 -0.072 -0.0172 -0.072 0.0407 0.6617 -0.0172 0.6617 -0.2852 0.8024 0.078 -0.0597 0.2301 0.0711 0.813 37.2859 -15.7269 -6.5518 8 8.9247 -0.1169 -2.4509 0.0952 2.6235 11.4803 0.1333 -1.0884 -0.0704 -1.0884 -0.1529 0.6388 -0.0704 0.6388 0.0196 0.9011 0.1149 0.0832 0.1873 0.1538 0.707 34.0133 -11.6794 -20.041 9 3.5453 -0.7616 -1.7464 0.0563 -0.6468 3.3956 0.2332 -0.2868 -0.1062 -0.2868 -0.1523 0.0712 -0.1062 0.0712 -0.0809 0.9092 0.0954 0.0132 0.1602 0.0326 0.5802 21.1431 -9.3545 -12.067 10 5.9097 2.3163 -2.413 2.7085 1.1632 2.7163 0.0758 -0.3927 -0.2993 -0.3927 0.0848 -0.283 -0.2993 -0.283 -0.1606 0.8588 0.0795 -0.0184 0.2519 -0.0755 0.4448 9.3941 -15.3102 -13.2745 11 14.9079 1.8918 4.8801 3.4177 -2.6687 6.1319 0.289 0.2643 -0.2659 0.2643 -0.3694 -0.3083 -0.2659 -0.3083 0.0804 0.6061 0.0433 0.0242 0.1641 -0.0601 0.5966 3.7565 -8.6631 -4.2938 12 6.0197 -4.6043 -5.4143 2.3988 6.8422 8.0003 0.1416 -0.2904 -0.1466 -0.2904 0.0873 0.6325 -0.1466 0.6325 -0.2289 0.537 0.0597 0.0415 0.0301 0.0768 0.593 28.3602 -5.3946 -5.7744 13 0 -1.3979 -1.0241 0 5.172 9.3001 0.6193 -0.2752 -1.4657 -0.2752 -0.4448 -0.1128 -1.4657 -0.1128 -0.1746 0.9019 0.1726 0.1634 0.2073 0.1104 0.6549 24.9349 -2.899 -14.0567 14 0 2.1333 1.3812 1.5286 -1.1416 0 -0.6564 -0.6165 0.1096 -0.6165 0.1525 -0.2295 0.1096 -0.2295 0.5039 1.0615 0.0646 -0.052 0.4157 -0.1167 0.9201 4.7937 -23.3924 -12.6305
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 { A|10 - A|47 } A10 - 47 2 X-RAY DIFFRACTION 2 { A|48 - A|82 } A48 - 82 3 X-RAY DIFFRACTION 3 { A|83 - A|198 } A83 - 198 4 X-RAY DIFFRACTION 4 { A|199 - A|214 } A199 - 214 5 X-RAY DIFFRACTION 5 { A|215 - A|233 } A215 - 233 6 X-RAY DIFFRACTION 6 { A|234 - A|273 } A234 - 273 7 X-RAY DIFFRACTION 7 { B|11 - B|47 } B11 - 47 8 X-RAY DIFFRACTION 8 { B|48 - B|81 } B48 - 81 9 X-RAY DIFFRACTION 9 { B|82 - B|152 } B82 - 152 10 X-RAY DIFFRACTION 10 { B|153 - B|198 } B153 - 198 11 X-RAY DIFFRACTION 11 { B|199 - B|214 } B199 - 214 12 X-RAY DIFFRACTION 12 { B|215 - B|233 } B215 - 233 13 X-RAY DIFFRACTION 13 { B|234 - B|256 } B234 - 256 14 X-RAY DIFFRACTION 14 { B|257 - B|272 } B257 - 272