ソフトウェア 名称 バージョン 分類 REFMAC5.1.24精密化 DENZOデータ削減 SCALEPACKデータスケーリング EPMR位相決定
精密化 構造決定の手法 : 分子置換開始モデル : pdb entry 1ELP解像度 : 2.2→27.9 Å / Cor.coef. Fo :Fc : 0.948 / Cor.coef. Fo :Fc free : 0.916 / SU B : 11.803 / SU ML : 0.152 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / ESU R : 0.242 / ESU R Free : 0.213 / 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 0.25735 1153 5.1 % RANDOM Rwork 0.1973 - - - obs 0.20034 21414 100 % - all - 21417 - -
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 : BABINET MODEL WITH MASK原子変位パラメータ Biso mean : 50.492 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.07 Å2 0 Å2 0 Å2 2- - 0.14 Å2 0 Å2 3- - - -0.07 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.2→27.9 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2767 0 0 152 2919
拘束条件 大きな表を表示 (5 x 33) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.037 0.021 2840 X-RAY DIFFRACTION r_bond_other_d0.01 0.02 1972 X-RAY DIFFRACTION r_angle_refined_deg2.687 1.927 3839 X-RAY DIFFRACTION r_angle_other_deg1.52 3 4685 X-RAY DIFFRACTION r_dihedral_angle_1_deg8.077 5 339 X-RAY DIFFRACTION r_dihedral_angle_2_deg35.202 22.138 159 X-RAY DIFFRACTION r_dihedral_angle_3_deg21.269 15 446 X-RAY DIFFRACTION r_dihedral_angle_4_deg19.348 15 34 X-RAY DIFFRACTION r_chiral_restr0.19 0.2 375 X-RAY DIFFRACTION r_gen_planes_refined0.014 0.02 3263 X-RAY DIFFRACTION r_gen_planes_other0.009 0.02 687 X-RAY DIFFRACTION r_nbd_refined0.3 0.2 706 X-RAY DIFFRACTION r_nbd_other0.246 0.2 2228 X-RAY DIFFRACTION r_nbtor_refined0.206 0.2 1276 X-RAY DIFFRACTION r_nbtor_other0.113 0.2 1595 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.242 0.2 144 X-RAY DIFFRACTION r_xyhbond_nbd_other0.238 0.2 1 X-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refined0.072 0.2 8 X-RAY DIFFRACTION r_symmetry_vdw_other0.269 0.2 35 X-RAY DIFFRACTION r_symmetry_hbond_refined0.135 0.2 8 X-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_symmetry_metal_ion_refinedX-RAY DIFFRACTION r_symmetry_metal_ion_otherX-RAY DIFFRACTION r_mcbond_it1.736 1.5 2078 X-RAY DIFFRACTION r_mcbond_other0.64 1.5 698 X-RAY DIFFRACTION r_mcangle_it2.194 2 2672 X-RAY DIFFRACTION r_scbond_it3.915 3 1409 X-RAY DIFFRACTION r_scangle_it4.981 4.5 1167 X-RAY DIFFRACTION r_rigid_bond_restrX-RAY DIFFRACTION r_sphericity_freeX-RAY DIFFRACTION r_sphericity_bonded
Refine LS restraints NCS Dom-ID : 1 / Auth asym-ID : A / Ens-ID : 1 / 数 : 2236 / Refine-ID : X-RAY DIFFRACTION
タイプ Rms dev position (Å)Weight position medium positional0.56 0.5 medium thermal3.64 2
LS精密化 シェル 解像度 : 2.2→2.257 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.305 80 - Rwork 0.222 1419 - obs - - 100 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 4) 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 2.8416 -0.2991 -0.0381 1.6973 0.4413 2.9876 0.0358 -0.2146 -0.2201 0.239 -0.1756 -0.0661 -0.0907 0.0921 0.1398 -0.0361 -0.0595 0.0045 -0.0627 0.0276 -0.0659 5.432 22.384 16.669 2 3.6815 -0.3314 -1.1702 2.2788 0.5749 3.1613 0.1441 0.4248 -0.1298 -0.0455 -0.2094 0.0518 -0.078 -0.306 0.0653 -0.146 0.0495 -0.0109 -0.0119 -0.0887 -0.0869 6.81 18.972 -6.666 3 2.1313 1.8018 -0.6932 7.5334 -4.1827 3.7469 0.0699 -0.0708 0.1249 -0.0993 -0.7547 -0.6357 -0.0341 0.6272 0.6848 -0.0707 0.0335 -0.0049 0.0468 0.2421 -0.0028 9.812 2.763 33.741 4 7.8486 -0.4747 -0.9305 4.1231 0.3007 4.3629 0.0062 0.4702 -0.1931 -0.3022 0.0014 -0.6083 -0.1311 0.1547 -0.0076 0.0686 -0.0188 0.0962 0.0164 0.2407 0.2406 33.52 2.765 33.29
精密化 TLSグループ ID Refine-ID Refine TLS-ID Auth asym-ID Label asym-ID Auth seq-ID Label seq-ID 1 X-RAY DIFFRACTION 1 AA1 - 82 1 - 82 2 X-RAY DIFFRACTION 2 AA83 - 171 83 - 171 3 X-RAY DIFFRACTION 3 BB1 - 82 1 - 82 4 X-RAY DIFFRACTION 4 BB83 - 170 83 - 170