ソフトウェア 名称 バージョン 分類 XSCALEデータスケーリング PHENIX精密化 BUSTER精密化 PDB_EXTRACT3.15 データ抽出 XDSデータ削減 AutoSol位相決定
精密化 解像度 : 2→19.468 Å / SU ML : 0.27 / 交差検証法 : FREE R-VALUE / σ(F) : 1.35 / 位相誤差 : 26 / 立体化学のターゲット値 : MLHLRfactor 反射数 %反射 Rfree 0.2209 1068 6.16 % Rwork 0.2019 16256 - obs 0.2032 17324 99.9 %
溶媒の処理 減衰半径 : 0.9 Å / VDWプローブ半径 : 1.11 Å / 溶媒モデル : FLAT BULK SOLVENT MODEL原子変位パラメータ Biso max : 159.99 Å2 / Biso mean : 62.9451 Å2 / Biso min : 26.52 Å2 精密化ステップ サイクル : final / 解像度 : 2→19.468 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1713 0 0 56 1769 Biso mean - - - 48.88 - 残基数 - - - - 221
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.013 1737 X-RAY DIFFRACTION f_angle_d1.062 2334 X-RAY DIFFRACTION f_chiral_restr0.065 262 X-RAY DIFFRACTION f_plane_restr0.007 306 X-RAY DIFFRACTION f_dihedral_angle_d10.999 1084
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 8 / % reflection obs : 100 %
解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all 2.0001-2.0911 0.3378 148 0.2946 1966 2114 2.0911-2.2012 0.3002 124 0.2621 2020 2144 2.2012-2.3389 0.2877 123 0.2919 1981 2104 2.3389-2.5191 0.2837 124 0.2184 2027 2151 2.5191-2.772 0.2393 128 0.2203 2021 2149 2.772-3.1716 0.2351 138 0.2032 2035 2173 3.1716-3.9902 0.2168 131 0.1956 2059 2190 3.9902-19.4685 0.185 152 0.1727 2147 2299
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 4.2368 -2.2931 1.3535 7.3228 1.1727 7.9606 0.2119 0.5349 0.141 -0.26 -0.0582 -0.0772 -0.2026 -0.3138 0.1055 0.298 0.0326 -0.0268 0.4004 0.0109 0.2482 24.8257 22.9564 15.1874 2 3.3655 -0.2379 1.0517 4.7786 1.5985 7.0896 -0.0522 0.0054 0.3075 -0.2616 0.3469 -0.5763 -0.5299 0.4264 0.0677 0.3312 -0.0342 0.004 0.3792 -0.0296 0.3194 28.3046 22.849 20.3523 3 3.1579 -0.4632 1.2631 4.1171 -1.2046 4.694 0.2429 -0.09 -0.4197 -0.3653 0.2048 0.496 0.2317 -0.5576 -0.4175 0.3237 -0.0428 -0.0647 0.4949 0.1174 0.4133 14.2723 4.357 10.1826 4 2.1169 -1.8517 2.1941 2.0899 -2.8235 3.9887 0.4614 1.2748 -0.5896 -2.0444 0.0164 0.8066 1.5125 0.4393 -0.429 0.856 0.0597 -0.0112 0.7321 0.0931 0.5503 10.7428 4.1697 -0.0913 5 4.0074 -2.2786 1.4151 8.7101 -2.1954 3.1057 -0.3682 -0.5814 0.5427 0.4855 0.2225 -0.112 -0.9819 -0.2117 0.1961 0.6255 0.0877 -0.1053 0.662 -0.0464 0.4919 5.9644 34.6641 0.1794 6 4.2962 -0.2233 0.8242 2.7345 0.0552 5.9856 -0.2323 -0.5168 0.2206 0.5956 0.1272 0.1299 -0.6286 -0.2906 0.0864 0.4899 0.081 -0.0185 0.5287 -0.0053 0.4845 0.4451 32.9763 -3.495 7 4.9572 -3.5166 -0.9636 2.6476 1.1919 1.8642 -1.0489 -1.5133 -0.4114 2.0199 0.3782 0.4357 -0.8662 -1.1447 0.1083 1.4503 0.3692 0.0164 1.155 -0.0823 0.7987 -1.2755 35.5238 10.6753 8 4.9505 -1.8628 2.4825 6.0902 -1.5517 3.527 -0.234 -0.2661 0.4197 0.0882 -0.0064 -0.7667 -0.6364 0.9933 0.1862 0.431 -0.0845 -0.0847 0.664 0.046 0.4913 11.522 31.895 -4.0972 9 3.3541 -1.5942 2.2804 2.0128 -0.0949 3.6788 -0.2052 -1.1596 -0.2927 0.2119 0.278 0.1801 -0.3121 -0.6947 -0.2366 0.3373 0.0261 -0.0832 0.7575 0.1222 0.3232 3.7573 21.5803 4.2184 10 4.7817 -1.1148 0.4082 2.6821 -0.0395 3.6954 0.105 -0.7935 0.4709 0.4882 0.3363 0.737 -0.273 -0.974 -0.287 0.3564 0.0263 0.0677 0.6284 0.1845 0.5434 8.4502 10.1693 14.8634
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 (chain A and resid 74:106)A74 - 106 2 X-RAY DIFFRACTION 2 (chain A and resid 107:129)A107 - 129 3 X-RAY DIFFRACTION 3 (chain A and resid 130:171)A130 - 171 4 X-RAY DIFFRACTION 4 (chain A and resid 172:179)A172 - 179 5 X-RAY DIFFRACTION 5 (chain A and resid 180:196)A180 - 196 6 X-RAY DIFFRACTION 6 (chain A and resid 197:221)A197 - 221 7 X-RAY DIFFRACTION 7 (chain A and resid 222:226)A222 - 226 8 X-RAY DIFFRACTION 8 (chain A and resid 227:244)A227 - 244 9 X-RAY DIFFRACTION 9 (chain A and resid 245:270)A245 - 270 10 X-RAY DIFFRACTION 10 (chain A and resid 271:294)A271 - 294