ソフトウェア 名称 バージョン 分類 REFMAC5.8.0071精密化 HKL-2000データ削減 HKL-2000データスケーリング AutoSol位相決定
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.3→40 Å / Cor.coef. Fo :Fc : 0.935 / Cor.coef. Fo :Fc free : 0.934 / SU B : 12.47 / SU ML : 0.219 / 交差検証法 : THROUGHOUT / ESU R : 0.345 / ESU R Free : 0.245 / 詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor 反射数 %反射 Selection details Rfree 0.27582 111 4.7 % RANDOM Rwork 0.25346 - - - obs 0.2545 2266 99.12 % -
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原子変位パラメータ Biso mean : 63.165 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.39 Å2 0.19 Å2 0 Å2 2- - 0.39 Å2 0 Å2 3- - - -1.26 Å2
精密化ステップ サイクル : 1 / 解像度 : 2.3→40 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 0 322 2 1 325
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_d0.002 0.011 362 X-RAY DIFFRACTION r_bond_other_d0.025 0.02 180 X-RAY DIFFRACTION r_angle_refined_deg0.738 1.156 552 X-RAY DIFFRACTION r_angle_other_deg2.293 3 424 X-RAY DIFFRACTION r_dihedral_angle_1_degX-RAY DIFFRACTION r_dihedral_angle_2_degX-RAY DIFFRACTION r_dihedral_angle_3_degX-RAY DIFFRACTION r_dihedral_angle_4_degX-RAY DIFFRACTION r_chiral_restr0.066 0.2 48 X-RAY DIFFRACTION r_gen_planes_refined0.003 0.02 192 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 84 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_itX-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_itX-RAY DIFFRACTION r_mcangle_otherX-RAY DIFFRACTION r_scbond_it1.23 6.526 362 X-RAY DIFFRACTION r_scbond_other1.231 6.527 361 X-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_scangle_other1.227 9.78 552 X-RAY DIFFRACTION r_long_range_B_refined2.389 68.983 464 X-RAY DIFFRACTION r_long_range_B_other2.387 68.986 465 X-RAY DIFFRACTION r_rigid_bond_restr