ソフトウェア 名称 バージョン 分類 HKL-3000データ収集 SHELXD位相決定 REFMAC5.5.0102精密化 HKL-3000データ削減 HKL-3000データスケーリング
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.1→31.54 Å / Cor.coef. Fo :Fc : 0.958 / Cor.coef. Fo :Fc free : 0.944 / SU B : 9.232 / SU ML : 0.115 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / ESU R : 0.197 / ESU R Free : 0.167 / 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 0.21941 1438 5.1 % RANDOM Rwork 0.18246 - - - obs 0.18438 26861 99.39 % - all - 28404 - -
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 : MASK原子変位パラメータ Biso mean : 21.077 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.23 Å2 0 Å2 -0 Å2 2- - 0.01 Å2 0 Å2 3- - - 0.23 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.1→31.54 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3061 0 23 171 3255
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 3236 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.267 1.974 4375 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg5.652 5 437 X-RAY DIFFRACTION r_dihedral_angle_2_deg35.881 25.556 135 X-RAY DIFFRACTION r_dihedral_angle_3_deg14.404 15 602 X-RAY DIFFRACTION r_dihedral_angle_4_deg15.134 15 21 X-RAY DIFFRACTION r_chiral_restr0.085 0.2 505 X-RAY DIFFRACTION r_gen_planes_refined0.005 0.021 2413 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_it0.611 1.5 2113 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it1.152 2 3414 X-RAY DIFFRACTION r_scbond_it2.214 3 1123 X-RAY DIFFRACTION r_scangle_it3.626 4.5 961 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 : 2.103→2.158 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.303 102 - Rwork 0.215 1845 - obs - - 94.33 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 20) 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 1.4683 0.4094 0.2521 3.8213 2.0076 2.2076 0.0233 -0.0303 -0.0009 -0.0966 -0.0025 -0.0985 -0.1054 0.0745 -0.0208 0.1221 0.0044 0.0045 0.1791 -0.0074 0.1225 37.8696 16.3838 5.7241 2 6.0124 2.4738 -4.7014 11.4535 -0.0992 2.3903 -0.1507 -0.109 -0.353 -0.2343 0.1234 -0.7349 0.0508 0.1518 0.0273 0.0954 0.0294 0.0172 0.3159 -0.0744 0.2109 42.8707 9.9345 -0.6629 3 1.1208 -0.4049 -0.3382 1.1411 0.3413 2.3055 -0.0581 -0.0052 0.1709 -0.0608 0.0701 -0.17 -0.2668 0.1894 -0.012 0.1292 -0.005 0.006 0.1628 -0.0147 0.1409 42.7676 22.6773 6.9226 4 4.6358 2.2261 0.2791 3.2422 0.8155 2.3249 -0.1204 0.1188 -0.139 0.0148 0.2424 -0.2198 0.0489 0.1952 -0.122 0.124 0.0171 -0.013 0.1817 -0.0303 0.0676 45.2356 20.4522 14.7467 5 2.2203 -0.2566 0.4546 2.3828 0.617 2.1097 -0.0453 -0.1999 0.083 0.2006 -0.0624 0.108 -0.0118 -0.1492 0.1077 0.1119 0.0088 0.0243 0.1742 -0.012 0.1144 30.4846 18.1566 11.7981 6 1.6968 -0.6438 -0.4221 4.6971 1.8583 2.3567 0.0238 -0.0493 0.1134 -0.1277 -0.0229 -0.0618 -0.1069 -0.0655 -0.0008 0.1082 -0.014 -0.0101 0.1853 -0.0031 0.1514 31.5071 15.9554 2.3107 7 6.4476 2.7134 0.533 11.0186 1.2355 11.8392 -0.1238 -0.4581 -0.4975 0.7587 0.2629 -0.0526 0.4979 -0.0983 -0.1391 0.2406 0.0968 -0.0136 0.0857 -0.0008 0.1438 36.8 -6.6716 1.6189 8 1.2192 -2.9103 -0.6634 9.3319 0.7409 1.2851 -0.0995 -0.0059 -0.1132 0.1296 0.0276 0.2345 0.1388 -0.1941 0.0719 0.1179 -0.0246 0.0039 0.1848 -0.0326 0.1705 28.2479 6.1845 -1.8379 9 5.656 1.1558 -1.326 3.7839 0.743 4.3156 -0.0527 0.092 0.2449 -0.4127 0.0328 0.133 -0.0851 -0.1259 0.0199 0.1148 0.034 -0.0502 0.1713 -0.0084 0.1257 26.1587 22.6612 -0.4634 10 4.9667 -3.4658 -2.2825 15.8007 6.2727 6.445 0.2121 0.4701 0.5056 -0.6818 -0.1438 -0.4101 -0.8173 0.0133 -0.0683 0.1811 -0.0262 -0.0124 0.1732 0.0977 0.1451 38.3701 28.3953 -2.0951 11 1.9387 -1.4382 0.7866 3.1819 -2.0535 2.775 -0.0118 -0.1724 -0.1565 0.2398 0.0842 0.1017 -0.1854 -0.1279 -0.0724 0.13 0.0049 -0.0349 0.135 -0.0053 0.1343 53.3902 17.9745 35.9716 12 5.7323 -4.0372 2.4115 6.5382 -2.3937 2.3902 -0.146 -0.3971 -0.2152 0.6133 0.2697 0.4986 -0.4062 -0.578 -0.1237 0.1683 0.0837 0.0624 0.2136 0.0129 0.0826 45.8044 21.4495 37.6548 13 5.4271 -4.1833 0.29 7.3485 -0.5311 2.8046 -0.1032 -0.0086 0.0788 0.4134 -0.0271 0.2299 -0.4005 -0.3231 0.1303 0.2241 0.0223 0.022 0.1641 -0.021 0.1108 48.604 26.7298 27.9722 14 5.4131 -0.5028 0.4536 3.5678 -1.1991 3.0916 -0.0517 -0.1831 -0.288 0.0038 0.1472 0.2501 0.1679 -0.3271 -0.0955 0.1304 0.0144 -0.0102 0.1651 -0.0316 0.0881 44.9769 20.3896 25.6887 15 0.7739 0.2782 0.3331 3.9706 -2.0829 4.6887 0.0928 0.218 -0.1453 -0.2404 -0.2798 -0.3005 0.2898 0.4344 0.1871 0.1015 0.0318 -0.0114 0.1151 -0.0213 0.1642 59.7151 16.4972 27.1171 16 9.7271 2.0022 7.9625 12.0148 -3.5472 10.0297 0.2381 0.6402 0.7105 -0.3896 -0.4832 -0.3376 -0.4416 0.2626 0.2451 0.4013 0.1901 0.2342 0.2469 0.1715 0.2435 53.958 32.7463 20.5055 17 2.6671 -1.0385 0.3374 4.7766 -2.3717 3.3969 -0.0891 0.1082 0.3697 0.2093 -0.1801 -0.5666 -0.5666 0.2053 0.2692 0.1904 -0.0567 -0.0858 0.038 0.0137 0.1637 61.3605 29.5883 31.0751 18 1.482 -1 0.1686 7.5102 1.0529 3.4993 -0.0942 -0.0966 -0.0457 0.0453 -0.0282 0.2015 0.0254 -0.1431 0.1224 0.1204 -0.0093 -0.0646 0.1697 0.0258 0.1297 62.5902 7.4286 42.2723 19 8.1343 1.7364 -2.1447 4.1307 -2.1065 5.9635 -0.362 -0.6435 0.0843 1.0749 0.152 -0.3775 -0.8543 0.3007 0.2099 0.383 0.063 -0.1304 0.0915 -0.0838 0.0651 58.494 27.9334 41.6871 20 9.1363 -12.2479 4.3234 41.9 -30.9124 20.8216 0.2147 -1.051 1.7194 0.9379 0.031 -0.5087 -1.3015 0.1516 -0.2457 0.662 0.2084 -0.0094 0.3427 -0.5875 0.525 48.3515 36.8681 38.3125
精密化 TLSグループ 大きな表を表示 (5 x 20) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A4 - 23 2 X-RAY DIFFRACTION 2 A24 - 29 3 X-RAY DIFFRACTION 3 A30 - 54 4 X-RAY DIFFRACTION 4 A55 - 74 5 X-RAY DIFFRACTION 5 A75 - 127 6 X-RAY DIFFRACTION 6 A128 - 152 7 X-RAY DIFFRACTION 7 A153 - 162 8 X-RAY DIFFRACTION 8 A163 - 175 9 X-RAY DIFFRACTION 9 A176 - 188 10 X-RAY DIFFRACTION 10 A189 - 209 11 X-RAY DIFFRACTION 11 B5 - 26 12 X-RAY DIFFRACTION 12 B27 - 42 13 X-RAY DIFFRACTION 13 B43 - 54 14 X-RAY DIFFRACTION 14 B55 - 75 15 X-RAY DIFFRACTION 15 B76 - 94 16 X-RAY DIFFRACTION 16 B95 - 102 17 X-RAY DIFFRACTION 17 B103 - 140 18 X-RAY DIFFRACTION 18 B141 - 173 19 X-RAY DIFFRACTION 19 B174 - 196 20 X-RAY DIFFRACTION 20 B197 - 209