ソフトウェア 名称 バージョン 分類 MAR345データ収集 PHASER位相決定 REFMAC5.2.0019精密化 XDSデータ削減 XSCALE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 : pdb entry 2IGO解像度 : 2.75→30 Å / Cor.coef. Fo :Fc : 0.919 / Cor.coef. Fo :Fc free : 0.837 / SU B : 29.314 / SU ML : 0.289 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / ESU R Free : 0.407 / 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 0.27361 1931 5.5 % RANDOM Rwork 0.19121 - - - all 0.19571 32909 - - obs 0.19571 32909 99.83 % -
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 : 21.986 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.48 Å2 0 Å2 0 Å2 2- - -0.48 Å2 0 Å2 3- - - 0.97 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.75→30 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 9008 0 106 149 9263
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_d0.018 0.022 9352 X-RAY DIFFRACTION r_bond_other_d0.002 0.02 6280 X-RAY DIFFRACTION r_angle_refined_deg1.81 1.96 12724 X-RAY DIFFRACTION r_angle_other_deg1.003 3 15302 X-RAY DIFFRACTION r_dihedral_angle_1_deg7.668 5 1144 X-RAY DIFFRACTION r_dihedral_angle_2_deg38.645 24.505 444 X-RAY DIFFRACTION r_dihedral_angle_3_deg17.874 15 1500 X-RAY DIFFRACTION r_dihedral_angle_4_deg16.474 15 54 X-RAY DIFFRACTION r_chiral_restr0.101 0.2 1388 X-RAY DIFFRACTION r_gen_planes_refined0.005 0.02 10398 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 1866 X-RAY DIFFRACTION r_nbd_refined0.229 0.2 2371 X-RAY DIFFRACTION r_nbd_other0.211 0.2 6913 X-RAY DIFFRACTION r_nbtor_refined0.193 0.2 4576 X-RAY DIFFRACTION r_nbtor_other0.093 0.2 4826 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.177 0.2 324 X-RAY DIFFRACTION r_xyhbond_nbd_other0.001 0.2 1 X-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refined0.17 0.2 37 X-RAY DIFFRACTION r_symmetry_vdw_other0.293 0.2 39 X-RAY DIFFRACTION r_symmetry_hbond_refined0.276 0.2 11 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_it0.734 1.5 7228 X-RAY DIFFRACTION r_mcbond_other0.117 1.5 2292 X-RAY DIFFRACTION r_mcangle_it0.952 2 9300 X-RAY DIFFRACTION r_scbond_it1.469 3 4197 X-RAY DIFFRACTION r_scangle_it2.221 4.5 3424 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 : 2.75→2.897 Å / Total num. of bins used : 10 Rfactor 反射数 %反射 Rfree 0.35 255 - Rwork 0.242 4676 - obs - - 99.76 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 10) 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 0.3942 -0.0798 0.2122 0.2681 -0.0272 0.1153 0.0449 0.0051 -0.0382 -0.0339 -0.0148 0.1011 0.0413 0.0078 -0.03 0.0651 -0.0081 0.0252 0.0488 0.0023 0.083 1.4471 8.328 -29.054 2 0.343 0.0384 0.0864 0.2025 -0.0723 0.1867 -0.0085 0.0005 -0.0073 -0.0248 0.0245 0.0263 0.0175 -0.0102 -0.016 0.0774 -0.0005 -0.0144 0.0153 0.0069 0.0637 -5.816 16.5995 -29.0872 3 0.3811 0.211 -0.1211 0.3969 -0.0959 0.2687 0.0337 -0.1278 0.0524 0.0189 -0.0349 0.0022 -0.0136 0.0783 0.0013 0.0527 0.0101 -0.0146 0 -0.0101 0.0463 -9.6362 14.3262 -21.2262 4 0.3822 0.7468 -0.2628 1.5375 -0.667 0.4814 -0.0159 -0.101 -0.0669 -0.0198 -0.0469 -0.1562 0.0254 -0.0323 0.0628 0.0452 0.0019 -0.0058 0.0787 -0.0125 0.0889 -25.1517 3.2577 -16.779 5 0.1861 0.0592 -0.0288 0.1588 -0.18 0.2129 0.01 -0.0029 0.0149 -0.0157 -0.0045 0.0097 -0.0596 -0.0015 -0.0055 0.0827 -0.0025 0.0039 0.0253 -0.0166 0.0745 -3.3863 23.7965 -22.2558 6 0.416 0.0807 -0.0494 0.8188 -0.0748 0.0112 0.0327 0.0014 0.0472 -0.1237 -0.0333 0.0155 -0.0405 0.1104 0.0006 0.0978 0.0158 -0.0267 0.0362 -0.022 0.0625 1.0341 -11.918 -32.1212 7 0.1241 0.0087 -0.0337 0.145 0.1534 0.23 -0.0024 0.0502 -0.042 -0.013 0.0124 -0.0164 0.0112 0.0132 -0.01 0.0723 0.0033 0.0106 0.032 0.0018 0.077 9.0212 -17.3624 -22.7516 8 0.4907 0.2574 0.1065 0.4224 0.0561 0.2905 0.0311 -0.0217 0.0011 -0.0526 -0.0319 0.0506 0.0161 -0.0098 0.0008 0.0485 0.0389 -0.0055 -0.0137 -0.0176 0.0597 7.2172 -15.8255 -25.806 9 0.5912 1.2061 0.4945 2.5107 1.0795 0.5131 0.0018 -0.0208 0.0667 0.0386 -0.0363 0.1689 -0.0225 -0.006 0.0345 0.0574 0.0226 0.0191 0.026 -0.0003 0.0824 20.7442 -6.5244 -14.0509 10 0.0737 -0.0177 0.1306 0.39 0.059 0.2526 -0.0068 0.0261 -0.0277 -0.0248 0.0468 0.0631 0.0446 0.0675 -0.04 0.0743 -0.0025 0.0026 0.0328 -0.0118 0.0772 2.9426 -26.4278 -21.1037
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 A46 - 129 2 X-RAY DIFFRACTION 2 A130 - 307 3 X-RAY DIFFRACTION 3 A308 - 402 4 X-RAY DIFFRACTION 4 A403 - 463 5 X-RAY DIFFRACTION 5 A464 - 618 6 X-RAY DIFFRACTION 6 B46 - 120 7 X-RAY DIFFRACTION 7 B121 - 268 8 X-RAY DIFFRACTION 8 B269 - 416 9 X-RAY DIFFRACTION 9 B417 - 466 10 X-RAY DIFFRACTION 10 B467 - 618