ソフトウェア 名称 バージョン 分類 NB REFMAC5.8.0158精密化 Aimless0.5.15データスケーリング Show SHELXDE位相決定 Show PDB_EXTRACT3.22 データ抽出 Show XDSデータ削減 SHELXD位相決定
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.2→48.91 Å / Cor.coef. Fo :Fc : 0.946 / Cor.coef. Fo :Fc free : 0.922 / WRfactor Rfree : 0.2194 / WRfactor Rwork : 0.1789 / FOM work R set : 0.8064 / SU B : 12.794 / SU ML : 0.174 / SU R Cruickshank DPI : 0.2592 / SU Rfree : 0.207 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.259 / ESU R Free : 0.207 / 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 0.2446 1658 5.1 % RANDOM Rwork 0.2004 - - - obs 0.2027 31055 99.8 % -
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 : MASK原子変位パラメータ Biso max : 128.37 Å2 / Biso mean : 41.426 Å2 / Biso min : 10.65 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.47 Å2 -0 Å2 0 Å2 2- - 0.32 Å2 -0 Å2 3- - - 0.14 Å2
精密化ステップ サイクル : final / 解像度 : 2.2→48.91 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4138 0 89 195 4422 Biso mean - - 25.7 36.19 - 残基数 - - - - 550
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.008 0.019 4317 X-RAY DIFFRACTION r_bond_other_d0.002 0.02 4026 X-RAY DIFFRACTION r_angle_refined_deg1.383 2.005 5867 X-RAY DIFFRACTION r_angle_other_deg0.894 3 9314 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.665 5 553 X-RAY DIFFRACTION r_dihedral_angle_2_deg35.515 24.407 177 X-RAY DIFFRACTION r_dihedral_angle_3_deg13.269 15 655 X-RAY DIFFRACTION r_dihedral_angle_4_deg12.557 15 26 X-RAY DIFFRACTION r_chiral_restr0.069 0.2 681 X-RAY DIFFRACTION r_gen_planes_refined0.004 0.021 4815 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 853
LS精密化 シェル 解像度 : 2.2→2.257 Å / Rfactor Rfree error : 0 / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.322 120 - Rwork 0.27 2243 - all - 2363 - obs - - 99.49 %
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 5.3009 2.2098 0.318 5.6608 3.2027 9.3175 -0.1787 0.16 0.29 -0.1521 0.0853 0.0051 -0.3484 -0.1742 0.0934 0.2688 -0.0292 -0.0903 0.1933 0.0179 0.0452 38.079 42.926 11.224 2 2.7383 3.3094 -0.2212 11.9201 -0.3847 7.1045 -0.6405 0.7238 0.5388 -1.4062 0.1078 0.396 -0.748 -0.0956 0.5326 0.4192 -0.0324 -0.1988 0.3787 0.121 0.1763 36.215 46.79 3.349 3 4.0317 0.3149 2.5358 3.7549 2.8588 3.9232 -0.5121 0.9667 0.2018 -0.3231 0.364 -0.1801 -0.9721 1.0652 0.1481 0.6038 -0.3258 -0.1725 0.53 0.1257 0.0839 50.609 51.749 13.012 4 3.9891 -0.3991 3.3882 1.1 -1.0587 3.4003 0.2291 0.5513 -0.0684 -0.5325 -0.3026 -0.1549 0.478 0.7426 0.0734 0.4811 0.0572 0.0145 0.4553 0.0421 0.0426 57.915 39.843 39.366 5 10.7718 7.1802 7.8514 10.4552 3.7398 8.3013 1.0302 0.786 -0.9644 -1.2027 -0.4835 -0.1321 1.5363 1.0029 -0.5467 1.0003 0.5002 -0.1962 0.6033 -0.1641 0.1767 59.701 29.203 32.688 6 2.1689 -0.6233 3.2993 1.0038 -2.4045 7.6195 0.02 0.2133 0.0863 -0.15 0.0442 0.095 0.2117 0.1697 -0.0642 0.342 -0.0157 -0.0964 0.2191 -0.0239 0.0537 48.124 43.103 31.089 7 13.3934 4.2461 -1.5338 11.195 2.0444 6.8709 -0.0582 0.1897 0.2261 -0.3362 0.0097 -0.222 0.2386 0.4801 0.0485 0.1533 0.0429 0.0045 0.1927 0.0249 0.0179 63.087 38.86 72.217 8 3.4612 -0.7321 0.348 2.4481 -0.833 3.3447 -0.0651 -0.318 0.263 0.3182 0.0414 -0.0644 -0.428 -0.0788 0.0237 0.1555 -0.0179 0.0092 0.2028 -0.0367 0.0231 59.06 46.44 75.75 9 2.335 -1.9955 2.4366 2.9997 -2.5425 2.713 0.1953 -0.2863 -0.1039 0.0278 0.055 0.4823 0.1054 -0.2572 -0.2503 0.3603 -0.1094 0.016 0.3334 -0.0172 0.1298 47.188 41.046 47.613 10 6.394 -0.3812 4.2948 6.1484 -1.912 9.2778 0.0376 -0.7705 -0.2358 0.3816 0.3146 1.0436 0.0569 -1.5131 -0.3522 0.2304 -0.0452 0.0709 0.4687 0.0559 0.2012 39.549 41.265 50.949 11 1.116 -0.3542 2.5491 1.902 -0.6829 6.5591 0.3828 -0.3262 -0.2883 -0.25 0.156 0.4966 1.2335 -0.7077 -0.5388 0.3833 -0.1182 -0.076 0.2465 0.084 0.1794 49.659 31.263 53.342 12 3.1221 0.4984 1.7525 4.9621 1.2249 13.0935 -0.0679 0.2123 0.107 -0.4077 0.1934 -0.4503 -0.5179 1.0123 -0.1255 0.3502 -0.1261 0.0295 0.2989 0.0256 0.0935 65.352 53.26 59.947
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 A13 - 53 2 X-RAY DIFFRACTION 2 A54 - 80 3 X-RAY DIFFRACTION 3 A81 - 137 4 X-RAY DIFFRACTION 4 A138 - 171 5 X-RAY DIFFRACTION 5 A172 - 219 6 X-RAY DIFFRACTION 6 A220 - 288 7 X-RAY DIFFRACTION 7 B11 - 31 8 X-RAY DIFFRACTION 8 B32 - 137 9 X-RAY DIFFRACTION 9 B138 - 174 10 X-RAY DIFFRACTION 10 B175 - 202 11 X-RAY DIFFRACTION 11 B203 - 262 12 X-RAY DIFFRACTION 12 B263 - 288