ソフトウェア 名称 バージョン 分類 CrystalClearデータ収集 PHASER位相決定 REFMAC5.2.0019精密化 d*TREKデータ削減 d*TREK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 : computationally-derived model of the Fv, based on 1TZG解像度 : 2.7→60.08 Å / Cor.coef. Fo :Fc : 0.929 / Cor.coef. Fo :Fc free : 0.896 / SU B : 25.371 / SU ML : 0.26 / TLS residual ADP flag : LIKELY RESIDUAL / Isotropic thermal model : isotropic, 1 tls group per chain / 交差検証法 : THROUGHOUT / ESU R : 0.725 / ESU R Free : 0.364 / 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 0.28697 953 4.9 % RANDOM Rwork 0.2289 - - - obs 0.23171 18347 97.3 % -
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 : BABINET MODEL WITH MASK原子変位パラメータ Biso mean : 59.2 Å2 精密化ステップ サイクル : LAST / 解像度 : 2.7→60.08 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3794 0 1 55 3850
拘束条件 大きな表を表示 (5 x 26) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.008 0.022 3881 X-RAY DIFFRACTION r_bond_other_d0.007 0.02 2583 X-RAY DIFFRACTION r_angle_refined_deg1.109 1.947 5284 X-RAY DIFFRACTION r_angle_other_deg0.722 3.003 6267 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.646 5 502 X-RAY DIFFRACTION r_dihedral_angle_2_deg32.999 23.377 151 X-RAY DIFFRACTION r_dihedral_angle_3_deg16.597 15 572 X-RAY DIFFRACTION r_dihedral_angle_4_deg19.868 15 24 X-RAY DIFFRACTION r_chiral_restr0.061 0.2 592 X-RAY DIFFRACTION r_gen_planes_refined0.003 0.02 4379 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 805 X-RAY DIFFRACTION r_nbd_refined0.236 0.3 616 X-RAY DIFFRACTION r_nbd_other0.227 0.3 2506 X-RAY DIFFRACTION r_nbtor_refined0.191 0.5 1810 X-RAY DIFFRACTION r_nbtor_other0.088 0.5 2166 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.173 0.5 218 X-RAY DIFFRACTION r_xyhbond_nbd_other0.122 0.5 3 X-RAY DIFFRACTION r_metal_ion_refined0.077 0.5 2 X-RAY DIFFRACTION r_symmetry_vdw_refined0.2 0.3 3 X-RAY DIFFRACTION r_symmetry_vdw_other0.242 0.3 18 X-RAY DIFFRACTION r_symmetry_hbond_refined0.16 0.5 1 X-RAY DIFFRACTION r_mcbond_it0.7 2 2566 X-RAY DIFFRACTION r_mcbond_other0.094 2 1041 X-RAY DIFFRACTION r_mcangle_it1.048 3 4012 X-RAY DIFFRACTION r_scbond_it1.611 4 1530 X-RAY DIFFRACTION r_scangle_it2.421 6 1272
LS精密化 シェル 解像度 : 2.7→2.77 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.353 64 - Rwork 0.254 1351 - obs - - 99.44 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 6) 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 2.9008 -0.6475 -0.4224 2.7051 -0.6816 2.6335 0.0018 -0.0901 0.0068 -0.0373 -0.0273 -0.1044 -0.1325 -0.0373 0.0255 0.1356 -0.0056 0.0252 0.2484 -0.0371 0.2433 -0.671 -31.816 -7.313 2 1.5029 -0.469 -0.2614 1.1644 0.4637 2.4825 0.0454 0.0368 -0.0485 0.1124 0.0231 0.0301 0.0415 0.1441 -0.0685 0.188 0.0153 0.0493 0.2652 -0.0103 0.2375 -22.511 -26.691 0.61 3 3.677 -0.1961 -0.3938 2.9619 0.6387 3.9887 0.0206 -0.4349 0.7887 0.1892 -0.0014 -0.3158 -0.7754 0.1466 -0.0192 0.2091 -0.0998 -0.0623 0.2694 -0.0991 0.3864 12.995 -19.106 3.031 4 1.9202 -0.0392 -0.3695 1.8813 -0.7866 5.8854 -0.0251 0.0755 0.1291 -0.3485 0.0589 0.0901 -0.4447 -0.194 -0.0338 0.1771 0.0619 0.0279 0.2183 -0.0081 0.2971 -39.486 -15.826 -8.078 5 3.2248 -1.6878 0.5823 8.4697 -3.9847 11.0078 0.2391 0.3977 0.3967 -0.6586 -0.362 -0.7414 -0.492 1.029 0.1229 0.1934 -0.0067 -0.0205 0.1835 0.0445 0.2983 8.191 -21.05 -21.25 6 13.8872 12.3125 5.2658 14.274 1.1649 9.4377 0.0171 -0.5361 1.1203 0.6698 -0.4917 0.2708 -1.3708 0.3098 0.4746 0.2859 -0.0694 0.0693 0.215 -0.0454 0.307 -22.877 -8.827 14.747
精密化 TLSグループ ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 H1 - 127 2 X-RAY DIFFRACTION 2 I1 - 128 3 X-RAY DIFFRACTION 3 L1 - 109 4 X-RAY DIFFRACTION 4 M1 - 111 5 X-RAY DIFFRACTION 5 S44 - 61 6 X-RAY DIFFRACTION 6 T44 - 64