ソフトウェア 名称 バージョン 分類 SOLVE位相決定 REFMAC5.5.0109精密化 MOSFLMデータ削減 SCALEPACKデータスケーリング
精密化 構造決定の手法 : 多波長異常分散 / 解像度 : 1.8→62.76 Å / Cor.coef. Fo :Fc : 0.962 / Cor.coef. Fo :Fc free : 0.946 / SU B : 4.494 / SU ML : 0.065 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R Free : 0.106 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDEDRfactor 反射数 %反射 Selection details Rfree 0.198 8623 5 % RANDOM Rwork 0.163 - - - obs 0.165 172095 99.9 % -
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 : 24.68 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.12 Å2 0 Å2 0 Å2 2- - -0.38 Å2 0 Å2 3- - - 0.49 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.8→62.76 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 11998 0 27 1914 13939
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_d0.013 0.022 12416 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.327 1.943 16866 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg6.535 5 1539 X-RAY DIFFRACTION r_dihedral_angle_2_deg39.696 25.462 639 X-RAY DIFFRACTION r_dihedral_angle_3_deg12.183 15 2020 X-RAY DIFFRACTION r_dihedral_angle_4_deg18.191 15 37 X-RAY DIFFRACTION r_chiral_restr0.098 0.2 1855 X-RAY DIFFRACTION r_gen_planes_refined0.007 0.021 9643 X-RAY DIFFRACTION r_gen_planes_otherX-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_it0.717 1.5 7598 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it1.333 2 12309 X-RAY DIFFRACTION r_scbond_it2.27 3 4818 X-RAY DIFFRACTION r_scangle_it3.676 4.5 4541 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 : 1.8→1.85 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.238 635 - Rwork 0.199 11914 - obs - - 99.59 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 12) 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 1.0015 0.0354 -0.3528 1.0791 0.2538 1.34 0.0114 -0.0511 -0.0421 0.0854 -0.0125 0.0194 0.1354 0.083 0.0011 0.111 -0.0119 0.0165 0.0964 -0.0163 0.1126 15.4219 68.5573 8.7909 2 1.2895 0.1908 -0.5006 1.1543 0.2106 1.0723 -0.0104 0.109 0.0757 -0.0369 -0.1032 0.3209 0.0042 -0.4133 0.1136 0.0068 -0.0092 0.0004 0.2064 -0.0597 0.1158 -26.9184 64.1205 19.7238 3 1.0176 -0.0655 -0.042 0.8054 -0.2131 0.8277 -0.0466 -0.0082 -0.0166 -0.0293 0.0144 -0.0115 0.0704 -0.0303 0.0322 0.1106 0.0201 0.0132 0.1079 -0.0106 0.1126 44.8794 61.3243 3.6255 4 1.1124 0.1124 0.0787 0.5852 -0.0871 0.6061 -0.0354 0.0451 0.0172 -0.0055 0.0073 -0.1088 -0.0023 0.1184 0.0281 0.0747 0.01 0.0058 0.1223 0.0111 0.1149 84.1845 52.9256 -16.0417 5 0.4923 0.2011 -0.1333 0.6214 0.0766 0.4427 0.0367 -0.0127 0.0041 0.0335 -0.0223 -0.0238 -0.0138 0.0069 -0.0144 0.0909 -0.0048 -0.0045 0.1032 -0.0005 0.0875 3.5918 54.8701 -0.0579 6 0.6602 -0.1681 -0.306 1.5677 -0.1318 1.1581 0.0511 -0.0661 0.146 0.0229 0.003 -0.0615 -0.0849 -0.0091 -0.0542 0.0822 -0.0193 0.0307 0.0632 -0.0328 0.136 18.0329 89.6313 13.5052 7 0.5071 -0.1533 0.0827 0.995 -0.0529 0.4476 -0.0449 -0.0461 -0.0175 0.037 0.0264 0.0126 -0.0399 -0.0195 0.0186 0.1117 0.0134 0.0079 0.1106 0.0056 0.103 55.5987 45.6582 9.3243 8 1.0558 0.1456 0.5198 1.2955 0.5119 2.3178 -0.0607 0.0121 0.2778 -0.0534 -0.0371 -0.0943 -0.3593 0.0422 0.0978 0.0968 0.026 -0.0141 0.034 0.0018 0.1592 44.7367 82.5146 1.8902 9 0.7867 -0.2314 -0.035 0.9636 -0.0781 1.3533 -0.0105 0.0034 0.0167 0.0319 -0.0215 0.0084 -0.0209 -0.037 0.032 0.0901 -0.0152 0.0111 0.1198 -0.0104 0.0837 -6.307 62.7773 20.5957 10 0.8181 0.1264 -0.1156 0.6529 0.1287 1.1167 0.0102 0.1742 -0.0009 -0.1426 0.0053 -0.0113 -0.0269 -0.0583 -0.0155 0.1062 -0.0069 0.0005 0.1151 -0.0017 0.0672 3.0758 48.7123 -20.6305 11 1.0999 0.143 0.1786 0.8961 -0.0554 1.0524 -0.0166 -0.0113 -0.0014 -0.0242 0.0113 0.0292 -0.0221 -0.0852 0.0053 0.091 0.0115 0.0034 0.1214 0.0045 0.1084 63.1668 54.5592 -12.3469 12 0.6661 -0.265 -0.0791 1.3084 -0.4885 1.1334 -0.1463 -0.196 -0.0271 0.3695 0.1165 0.0099 -0.0757 0.047 0.0297 0.1674 0.0793 0.0178 0.1211 0.0319 0.0159 59.0996 37.6129 28.7937
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 A104 - 230 2 X-RAY DIFFRACTION 2 A231 - 354 3 X-RAY DIFFRACTION 3 B103 - 231 4 X-RAY DIFFRACTION 4 B232 - 354 5 X-RAY DIFFRACTION 5 C104 - 251 6 X-RAY DIFFRACTION 6 C252 - 354 7 X-RAY DIFFRACTION 7 D104 - 252 8 X-RAY DIFFRACTION 8 D253 - 356 9 X-RAY DIFFRACTION 9 E103 - 230 10 X-RAY DIFFRACTION 10 E231 - 354 11 X-RAY DIFFRACTION 11 F104 - 230 12 X-RAY DIFFRACTION 12 F231 - 354