ソフトウェア 名称 バージョン 分類 REFMAC5.8.0267精密化 XDSデータ削減 Aimlessデータスケーリング PHASER位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 3VNK解像度 : 2.16→44.47 Å / Cor.coef. Fo :Fc : 0.949 / Cor.coef. Fo :Fc free : 0.919 / SU B : 12.225 / SU ML : 0.15 / 交差検証法 : THROUGHOUT / ESU R : 0.236 / ESU R Free : 0.204 / 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 0.25477 977 5.1 % RANDOM Rwork 0.20299 - - - obs 0.20558 18116 99.85 % -
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 : 31.248 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.13 Å2 0 Å2 0 Å2 2- - -0.13 Å2 -0 Å2 3- - - 0.26 Å2
精密化ステップ サイクル : 1 / 解像度 : 2.16→44.47 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2319 0 0 72 2391
拘束条件 大きな表を表示 (5 x 38) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.005 0.013 2369 X-RAY DIFFRACTION r_bond_other_d0.001 0.016 2256 X-RAY DIFFRACTION r_angle_refined_deg1.293 1.641 3201 X-RAY DIFFRACTION r_angle_other_deg1.161 1.586 5193 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.92 5 287 X-RAY DIFFRACTION r_dihedral_angle_2_deg31.305 22.652 132 X-RAY DIFFRACTION r_dihedral_angle_3_deg14.788 15 423 X-RAY DIFFRACTION r_dihedral_angle_4_deg13.679 15 15 X-RAY DIFFRACTION r_chiral_restr0.052 0.2 295 X-RAY DIFFRACTION r_gen_planes_refined0.004 0.02 2673 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 545 X-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_it0.634 2.453 1151 X-RAY DIFFRACTION r_mcbond_other0.634 2.452 1149 X-RAY DIFFRACTION r_mcangle_it1.045 3.676 1436 X-RAY DIFFRACTION r_mcangle_other1.045 3.676 1436 X-RAY DIFFRACTION r_scbond_it0.805 2.571 1217 X-RAY DIFFRACTION r_scbond_other0.805 2.572 1218 X-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_scangle_other1.361 3.812 1765 X-RAY DIFFRACTION r_long_range_B_refined2.591 28.371 2628 X-RAY DIFFRACTION r_long_range_B_other2.475 28.232 2615 X-RAY DIFFRACTION r_rigid_bond_restr