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 PHASER位相決定 PHENIXdev_2289精密化 PDB_EXTRACT3.2 データ抽出 XDSデータ削減
精密化 構造決定の手法 : 分子置換開始モデル : 1SNY解像度 : 1.55→47.01 Å / SU ML : 0.16 / 交差検証法 : THROUGHOUT / σ(F) : 1.34 / 位相誤差 : 21.21 Rfactor 反射数 %反射 Rfree 0.2063 1936 3.36 % Rwork 0.1731 - - obs 0.1742 57585 99.36 %
溶媒の処理 減衰半径 : 0.9 Å / VDWプローブ半径 : 1.11 Å原子変位パラメータ Biso max : 96.69 Å2 / Biso mean : 22.033 Å2 / Biso min : 6.21 Å2 精密化ステップ サイクル : final / 解像度 : 1.55→47.01 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3191 0 0 403 3594 Biso mean - - - 31.48 - 残基数 - - - - 434
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.011 3314 X-RAY DIFFRACTION f_angle_d1.17 4530 X-RAY DIFFRACTION f_chiral_restr0.069 532 X-RAY DIFFRACTION f_plane_restr0.008 592 X-RAY DIFFRACTION f_dihedral_angle_d12.793 1980
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 14
解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)1.5501-1.5889 0.2896 139 0.2336 3974 4113 99 1.5889-1.6318 0.2378 113 0.223 3933 4046 99 1.6318-1.6798 0.2572 134 0.2175 3939 4073 99 1.6798-1.7341 0.2411 165 0.1999 3909 4074 99 1.7341-1.796 0.2289 150 0.1912 3920 4070 99 1.796-1.868 0.2204 153 0.1851 3944 4097 99 1.868-1.953 0.2216 152 0.1811 3941 4093 100 1.953-2.0559 0.2439 109 0.1714 4011 4120 99 2.0559-2.1847 0.1988 117 0.173 3991 4108 99 2.1847-2.3534 0.1914 164 0.1663 3960 4124 100 2.3534-2.5902 0.1848 130 0.1618 4011 4141 100 2.5902-2.965 0.2125 141 0.17 3991 4132 100 2.965-3.7354 0.1798 130 0.1605 4035 4165 100 3.7354-47.0316 0.1917 139 0.1593 4090 4229 99
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 3.3989 1.4426 -1.1653 1.6019 -0.4676 3.1579 -0.0424 0.1736 0.0332 -0.2127 0.0495 0.1964 0.0987 -0.3434 -0.0181 0.1243 -0.0299 -0.0457 0.1497 -0.0253 0.1177 65.2981 -0.0905 58.0623 2 0.8629 -0.0586 -0.0265 1.2317 0.794 2.226 0.0202 -0.0027 -0.0223 -0.0884 -0.0488 0.121 -0.0814 -0.2459 0.0209 0.0821 0.0093 -0.0132 0.1209 0.0131 0.0888 69.4576 6.6863 74.1157 3 1.347 0.4442 -0.4785 1.236 0.596 2.7448 -0.0222 0.0389 -0.0112 -0.0655 0.0663 -0.0518 -0.0834 0.1543 -0.0684 0.0679 -0.0059 -0.0003 0.0778 -0.0064 0.0791 81.3276 5.2866 66.2074 4 2.8658 -1.5779 1.1236 2.442 -0.2491 4.0745 -0.024 -0.1917 -0.1001 0.1773 0.0445 0.1093 -0.2498 -0.3875 0.0071 0.142 0.0131 0.041 0.1625 -0.0238 0.0913 66.6476 16.6472 108.2238 5 1.4833 -1.0183 0.3508 1.0645 -0.546 2.2115 0.003 -0.4415 0.0923 0.3201 -0.0913 0.405 -0.0332 -0.8038 -0.09 0.2106 0.0246 0.0803 0.4032 -0.0465 0.2219 58.4976 18.5982 105.75 6 2.2248 -0.5504 -0.2249 0.7133 -0.2838 1.9152 -0.1286 -0.0882 0.3109 0.1398 0.0562 0.3159 -0.3439 -0.4192 0.0669 0.2087 0.0829 0.011 0.2008 0.0113 0.211 61.1804 22.08 96.9172 7 1.1844 0.2859 0.0554 2.2437 0.7831 2.1586 0.027 0.0043 0.0323 0.0253 -0.1577 0.268 -0.0719 -0.4985 0.1079 0.0952 0.0222 0.0042 0.2162 -0.0036 0.1319 63.0838 11.4746 87.7628 8 1.6515 0.7098 0.1129 2.7958 1.2781 2.7714 0.0217 0.0474 -0.0674 0.0783 0.013 -0.0206 0.1513 0.0413 -0.0675 0.0688 -0.0221 -0.0023 0.0772 0.0216 0.0572 75.4021 7.9804 91.1828 9 1.6611 0.3057 0.2294 1.0007 0.9402 2.431 -0.0273 0.0002 -0.0046 0.0364 0.0457 0.0476 -0.0822 -0.0551 0.0007 0.0643 -0.0039 0.0053 0.0698 -0.0036 0.0712 73.4024 12.1508 91.4252 10 1.7136 -0.3544 0.2606 2.2733 0.1438 2.0499 0.0361 -0.1615 0.0996 0.1218 0.0082 -0.0942 -0.0694 0.3294 0.0391 0.0822 -0.0365 0.0057 0.071 -0.0154 0.084 79.9474 14.6209 99.6872
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 0 through 66 )A0 - 66 2 X-RAY DIFFRACTION 2 chain 'A' and (resid 67 through 163 )A67 - 163 3 X-RAY DIFFRACTION 3 chain 'A' and (resid 164 through 225 )A164 - 225 4 X-RAY DIFFRACTION 4 chain 'B' and (resid 1 through 23 )B1 - 23 5 X-RAY DIFFRACTION 5 chain 'B' and (resid 24 through 55 )B24 - 55 6 X-RAY DIFFRACTION 6 chain 'B' and (resid 56 through 81 )B56 - 81 7 X-RAY DIFFRACTION 7 chain 'B' and (resid 82 through 121 )B82 - 121 8 X-RAY DIFFRACTION 8 chain 'B' and (resid 122 through 143 )B122 - 143 9 X-RAY DIFFRACTION 9 chain 'B' and (resid 144 through 189 )B144 - 189 10 X-RAY DIFFRACTION 10 chain 'B' and (resid 190 through 225 )B190 - 225