ソフトウェア 名称 バージョン 分類 HKL-2000データ収集 REFMAC5.6.0117精密化 MOSFLMデータ削減 SCALAデータスケーリング
精密化 構造決定の手法 : フーリエ合成開始モデル : 4GLF解像度 : 1.9→50 Å / Cor.coef. Fo :Fc : 0.969 / Cor.coef. Fo :Fc free : 0.949 / SU B : 6.126 / SU ML : 0.091 / 交差検証法 : THROUGHOUT / ESU R : 0.141 / ESU R Free : 0.136 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD / 詳細 : HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUTRfactor 反射数 %反射 Selection details Rfree 0.20421 936 4.2 % RANDOM Rwork 0.15478 - - - obs 0.15681 21376 94.99 % - all - 22360 - -
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 : 42.303 Å2 Baniso -1 Baniso -2 Baniso -3 1- 1.47 Å2 0.74 Å2 0 Å2 2- - 1.47 Å2 0 Å2 3- - - -2.21 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.9→50 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2180 0 73 180 2433
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 0.02 2337 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg2.042 1.994 3194 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg6.364 5 298 X-RAY DIFFRACTION r_dihedral_angle_2_deg35.476 24.842 95 X-RAY DIFFRACTION r_dihedral_angle_3_deg14.951 15 382 X-RAY DIFFRACTION r_dihedral_angle_4_deg20.062 15 12 X-RAY DIFFRACTION r_chiral_restr0.141 0.2 366 X-RAY DIFFRACTION r_gen_planes_refined0.011 0.021 1765 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_itX-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_itX-RAY DIFFRACTION r_scbond_itX-RAY DIFFRACTION r_scangle_itX-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 : 1.9→1.949 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.296 44 - Rwork 0.195 1184 - obs - - 70.66 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 13) 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 2.8851 -2.3936 0.3549 3.897 2.0645 2.9718 -0.2995 -0.2434 0.5277 -0.0139 0.178 -0.352 -0.4203 -0.0648 0.1215 0.3481 0.0731 0.0734 0.1644 -0.0278 0.2677 22.9599 50.8603 64.0101 2 4.4562 -1.012 -0.8689 0.9989 0.6904 0.5947 0.0182 -0.31 0.4871 0.2365 -0.0275 0.0164 -0.0167 -0.0723 0.0093 0.3324 0.0742 0.0065 0.0826 -0.0577 0.0897 27.9844 44.2821 66.7928 3 11.8001 -2.3716 -0.0452 0.7199 1.0349 4.8707 -0.3205 -0.2378 0.1553 0.1503 0.0539 0.052 0.0437 -0.3391 0.2666 0.205 0.1555 0.0816 0.1466 0.045 0.0507 23.0513 36.8446 66.4503 4 1.6578 -0.909 0.5077 1.9981 -0.3764 0.6964 -0.0193 0.1353 0.1907 -0.1884 -0.1082 -0.0676 -0.1785 0.0366 0.1275 0.0925 0.0095 -0.0307 0.0234 0.0172 0.0334 30.9734 40.7065 46.9181 5 2.7782 1.9721 -2.342 3.1949 -0.4249 2.8296 -0.0556 -0.2085 -0.1359 0.124 -0.2014 0.104 0.1596 0.1286 0.257 0.023 0.0144 0.0188 0.053 -0.002 0.03 27.1993 24.472 61.1797 6 2.3283 -1.6294 0.876 15.0352 -3.6756 3.6111 -0.1608 0.1219 0.1102 -0.3629 0.3756 0.5783 -0.3017 -0.5853 -0.2148 0.0854 0.0634 -0.0323 0.1537 0.0258 0.0648 20.5589 45.2433 45.3993 7 4.8129 -1.7784 1.2541 3.557 -2.0268 2.3178 -0.0785 0.1481 0.2554 -0.0755 0.0493 0.0636 -0.3227 -0.1346 0.0293 0.117 0.0304 -0.0249 0.0202 0.0086 0.0242 35.3884 40.1794 47.2805 8 20.9152 -2.2532 6.5025 5.5376 2.5838 9.9734 0.0305 0.5232 -0.5601 -0.6916 -0.1464 0.3237 -0.1165 -0.0826 0.1159 0.1055 0.0039 -0.0276 0.0222 -0.021 0.0324 43.3555 31.2109 42.8061 9 4.1208 1.1632 -3.4745 1.2431 -1.1816 2.9799 -0.0224 0.2568 0.0016 0.0504 0.0264 0.07 -0.0097 -0.2162 -0.0039 0.0474 0.0218 -0.028 0.034 -0.0228 0.0292 28.015 33.8038 55.4708 10 6.9379 5.5152 -3.6732 5.4813 -3.2692 8.7729 -0.534 0.0865 -0.1098 -0.2224 0.2896 -0.3778 -0.1157 0.448 0.2444 0.096 0.0078 -0.046 0.0976 -0.0411 0.1023 32.1139 43.3152 48.9103 11 0.0349 -0.0186 0.0022 0.0191 -0.0013 0.0003 -0.0621 -0.1852 0.0686 -0.0775 0.0965 -0.0761 0.0031 -0.0189 -0.0345 1.1406 -0.1979 0.082 1.2762 -0.0268 1.1448 48.9485 47.4781 45.1038 12 17.0263 5.14 -1.6623 6.7244 -0.0064 4.4659 0.1652 -0.6359 0.7618 0.084 -0.1574 -0.0223 -0.5339 0.2127 -0.0078 0.2239 0.0803 -0.0091 0.1061 -0.0116 0.0865 24.2221 51.9353 51.5242 13 0.0052 0.1007 -0.1608 5.8068 -4.6503 6.022 -0.0054 0.0307 0.0002 0.0297 0.2305 0.6631 0.1563 -0.667 -0.2252 0.0544 0.029 0.0606 0.2546 -0.0274 0.1928 14.9321 24.824 65.4641
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 A11 - 36 2 X-RAY DIFFRACTION 2 A37 - 76 3 X-RAY DIFFRACTION 3 A77 - 90 4 X-RAY DIFFRACTION 4 A91 - 120 5 X-RAY DIFFRACTION 5 A121 - 140 6 X-RAY DIFFRACTION 6 A141 - 160 7 X-RAY DIFFRACTION 7 A161 - 179 8 X-RAY DIFFRACTION 8 A180 - 193 9 X-RAY DIFFRACTION 9 A194 - 212 10 X-RAY DIFFRACTION 10 A213 - 223 11 X-RAY DIFFRACTION 11 A224 - 239 12 X-RAY DIFFRACTION 12 A240 - 265 13 X-RAY DIFFRACTION 13 A266 - 297