ソフトウェア 名称 バージョン 分類 PHENIXdev_1931精密化 SCALAデータスケーリング PHASER位相決定 MOSFLMデータ削減
精密化 構造決定の手法 : 分子置換開始モデル : In house Fab fragment coordinates
解像度 : 2.8→71.434 Å / SU ML : 0.4 / 交差検証法 : FREE R-VALUE / σ(F) : 1.35 / 位相誤差 : 23.65 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.2201 1150 5.13 % Rwork 0.1864 - - obs 0.1881 22413 99.96 %
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精密化ステップ サイクル : LAST / 解像度 : 2.8→71.434 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3324 0 27 76 3427
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.016 3440 X-RAY DIFFRACTION f_angle_d1.264 4690 X-RAY DIFFRACTION f_dihedral_angle_d15.003 1240 X-RAY DIFFRACTION f_chiral_restr0.066 522 X-RAY DIFFRACTION f_plane_restr0.006 593
LS精密化 シェル 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)2.8001-2.9275 0.4024 127 0.3155 2635 X-RAY DIFFRACTION 100 2.9275-3.0819 0.3407 167 0.2991 2591 X-RAY DIFFRACTION 100 3.0819-3.275 0.3146 175 0.2626 2602 X-RAY DIFFRACTION 100 3.275-3.5278 0.2488 134 0.2249 2641 X-RAY DIFFRACTION 100 3.5278-3.8828 0.2211 146 0.1769 2654 X-RAY DIFFRACTION 100 3.8828-4.4446 0.1669 130 0.1513 2663 X-RAY DIFFRACTION 100 4.4446-5.5994 0.1769 126 0.1296 2692 X-RAY DIFFRACTION 100 5.5994-71.4569 0.1682 145 0.1666 2785 X-RAY DIFFRACTION 100
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 9) 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 0.3938 -0.8619 -0.0582 3.4261 0.1701 3.8929 -0.3104 -0.1086 0.0279 0.2459 0.0503 0.5767 -0.4369 -0.4091 0.1171 0.5307 0.0098 0.0627 0.561 -0.0502 0.5914 50.1909 -7.5818 -7.682 2 3.5104 1.6499 1.4027 3.7148 -2.2496 3.0477 0.148 -0.4602 -0.2164 -0.2162 -0.1267 -0.4286 -0.0762 0.3783 0.0889 0.4818 0.0377 -0.0278 0.3585 -0.0441 0.4344 60.693 -10.7253 -5.2275 3 1.2391 0.5069 0.716 4.246 0.7369 3.4913 0.0575 -0.0443 0.1357 0.4053 0.1028 -0.3296 -0.1909 -0.1439 -0.1347 0.5287 0.0559 -0.0207 0.4299 -0.0502 0.4324 57.2356 -6.2836 -6.3644 4 1.2058 -0.4663 -0.2985 2.2663 0.492 2.1203 -0.3835 0.4047 -0.0649 -0.6312 1.0081 0.7198 0.6012 -1.1813 -0.0563 0.5904 -0.1613 -0.0783 0.4673 0.0027 0.6443 45.3799 -34.8174 -19.1771 5 1.7905 0.2874 -1.1907 4.7802 -1.4712 3.5608 -0.0631 -0.1127 -0.0399 0.0666 0.5132 0.9636 -0.0988 -1.0113 -0.2515 0.4618 -0.0283 0.0008 0.8077 0.1239 0.6512 41.6794 -34.5686 -14.8364 6 3.1775 0.0096 0.4136 0.6168 -0.9991 2.1886 0.0436 -0.1291 0.0124 0.9571 -0.2665 -1.1912 -0.3244 0.3469 0.1769 0.7889 0.0103 -0.2227 0.6413 0.0267 0.74 70.2431 -19.9721 8.7074 7 2.0224 -0.4814 -1.2985 5.861 -1.1768 2.8025 0.0301 -0.3976 -0.1259 1.097 -0.0462 -0.1597 -0.2739 -0.1065 0.0476 0.8048 0.0557 -0.1412 0.5022 -0.0112 0.5117 60.5202 -22.4127 9.7506 8 0.8437 0.7361 0.0927 4.6615 -1.191 1.5159 -0.0389 0.1223 -0.0809 -0.4237 0.1357 -0.1431 0.4396 -0.2179 -0.0076 0.4284 -0.0057 0.0741 0.548 -0.0319 0.4498 55.2409 -39.5985 -10.0315 9 2.1542 -0.4431 -0.3332 4.6134 -1.0745 4.2023 -0.1644 0.3668 -0.2291 -1.1648 0.204 0.1087 0.9529 -0.0306 -0.0119 0.8063 -0.1092 0.0569 0.5469 -0.0316 0.5682 53.1797 -48.8464 -17.0705
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'H' and (resid 1 through 33 )2 X-RAY DIFFRACTION 2 chain 'H' and (resid 34 through 53 )3 X-RAY DIFFRACTION 3 chain 'H' and (resid 54 through 109 )4 X-RAY DIFFRACTION 4 chain 'H' and (resid 110 through 137 )5 X-RAY DIFFRACTION 5 chain 'H' and (resid 138 through 216 )6 X-RAY DIFFRACTION 6 chain 'L' and (resid 1 through 37 )7 X-RAY DIFFRACTION 7 chain 'L' and (resid 38 through 95 )8 X-RAY DIFFRACTION 8 chain 'L' and (resid 96 through 155 )9 X-RAY DIFFRACTION 9 chain 'L' and (resid 156 through 216 )