ソフトウェア 名称 バージョン 分類 REFMAC- Rigid Body 精密化 XDSデータ削減 XSCALEデータスケーリング REFMAC- Rigid Body 位相決定
精密化 解像度 : 2.12→29.41 Å / Cor.coef. Fo :Fc : 0.965 / Cor.coef. Fo :Fc free : 0.948 / SU B : 11.724 / SU ML : 0.134 / 交差検証法 : THROUGHOUT / ESU R : 0.207 / ESU R Free : 0.169 / 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 0.20816 1994 5 % RANDOM Rwork 0.16774 - - - obs 0.16981 37875 100 % -
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 : 50.32 Å2 Baniso -1 Baniso -2 Baniso -3 1- 1.52 Å2 0 Å2 0 Å2 2- - 1.52 Å2 0 Å2 3- - - -3.05 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.12→29.41 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 5036 0 12 293 5341
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_d0.014 0.021 5182 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 3380 X-RAY DIFFRACTION r_angle_refined_deg1.571 1.96 7071 X-RAY DIFFRACTION r_angle_other_deg0.964 3 8183 X-RAY DIFFRACTION r_dihedral_angle_1_deg12.504 5 686 X-RAY DIFFRACTION r_dihedral_angle_2_deg31.818 22.593 216 X-RAY DIFFRACTION r_dihedral_angle_3_deg15.221 15 734 X-RAY DIFFRACTION r_dihedral_angle_4_deg16.863 15 48 X-RAY DIFFRACTION r_chiral_restr0.088 0.2 801 X-RAY DIFFRACTION r_gen_planes_refined0.011 0.021 5971 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 1073 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_it2.019 4 3397 X-RAY DIFFRACTION r_mcbond_other0.853 4 1408 X-RAY DIFFRACTION r_mcangle_it2.662 4.5 5371 X-RAY DIFFRACTION r_scbond_it2.959 5 1785 X-RAY DIFFRACTION r_scangle_it3.874 5.5 1697 X-RAY DIFFRACTION r_rigid_bond_restrX-RAY DIFFRACTION r_sphericity_freeX-RAY DIFFRACTION r_sphericity_bonded
LS精密化 シェル 解像度 : 2.12→2.175 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.326 145 - Rwork 0.269 2751 - obs - - 100 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 3) 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 1.2892 0.6601 0.4108 1.4087 -0.2016 1.3269 0.1011 -0.0744 -0.0246 0.0472 -0.0102 0.0293 0.0901 0.0632 -0.0909 0.0561 0.0412 0.0368 0.0532 0.0358 0.0465 20.321 6.8124 -26.4083 2 1.0688 0.3084 0.1064 2.0248 -0.0672 1.6455 0.0203 -0.1396 0.3556 0.1766 -0.0379 0.084 -0.3347 0.1505 0.0176 0.1459 -0.0055 0.0679 0.0821 -0.0076 0.1777 28.7358 34.1489 -25.899 3 0.682 0.6761 0.1159 1.0801 0.0411 0.5741 0.015 0.0361 0.0769 -0.0989 0.0066 0.1297 -0.0103 0.0447 -0.0216 0.0939 0.0408 0.0577 0.1094 0.037 0.1176 21.2746 16.1431 -32.8774
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 A1 - 342 2 X-RAY DIFFRACTION 1 A358 - 359 3 X-RAY DIFFRACTION 2 B1 - 342 4 X-RAY DIFFRACTION 2 B358 5 X-RAY DIFFRACTION 3 A360 - 540 6 X-RAY DIFFRACTION 3 B359 - 470