ソフトウェア 名称 バージョン 分類 Aimless0.5.27データスケーリング PHENIXdev_2775精密化 PDB_EXTRACT3.22 データ抽出 PHASER位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 2J0O解像度 : 2.55→38.122 Å / SU ML : 0.37 / 交差検証法 : FREE R-VALUE / σ(F) : 0.21 / 位相誤差 : 30.04 Rfactor 反射数 %反射 Selection details Rfree 0.2729 1650 4.91 % Random selection Rwork 0.2021 - - - obs 0.2054 33611 99.77 % -
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 : 222 Å2 / Biso mean : 72.644 Å2 / Biso min : 21.07 Å2 精密化ステップ サイクル : final / 解像度 : 2.55→38.122 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3117 0 0 17 3134 Biso mean - - - 45.06 - 残基数 - - - - 407
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.002 3166 X-RAY DIFFRACTION f_angle_d0.536 4290 X-RAY DIFFRACTION f_chiral_restr0.038 492 X-RAY DIFFRACTION f_plane_restr0.003 557 X-RAY DIFFRACTION f_dihedral_angle_d16.377 1926
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION / Rfactor Rfree error : 0 / Total num. of bins used : 12
解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)2.55-2.625 0.361 149 0.2811 2641 2790 100 2.625-2.7097 0.3648 123 0.2846 2686 2809 99 2.7097-2.8065 0.3315 147 0.2943 2658 2805 100 2.8065-2.9189 0.4013 122 0.2851 2659 2781 100 2.9189-3.0517 0.3743 162 0.2827 2665 2827 100 3.0517-3.2125 0.3017 135 0.2375 2666 2801 100 3.2125-3.4136 0.3381 134 0.2366 2669 2803 100 3.4136-3.677 0.2866 146 0.2007 2635 2781 100 3.677-4.0467 0.2432 131 0.1743 2702 2833 100 4.0467-4.6314 0.2182 119 0.1546 2660 2779 100 4.6314-5.8317 0.2198 147 0.1668 2659 2806 100 5.8317-38.1262 0.2157 135 0.1671 2661 2796 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 -0.0009 0.0172 0.034 0.0217 0.017 0.0116 -0.1133 -0.2039 0.0456 -0.1175 -0.5453 0.1828 -0.0324 0.1306 0 0.2899 0.0371 0.1329 0.6746 -0.0851 -0.627 -5.9128 -21.1372 -2.7435 2 0.0151 0.0028 0.0147 0.0014 0.0006 -0.0059 0.0364 -0.2422 0.334 -0.0337 -0.0185 -0.0362 0.1082 -0.1858 0 0.3033 -0.0527 0.0208 0.5383 -0.0086 0.2175 -16.4913 -27.2195 -4.8514 3 -0.0085 -0.0109 -0.004 0.0005 0.0034 -0.0036 -0.0583 -0.1847 0.2372 -0.137 -0.1 -0.1051 -0.0337 -0.1929 0 0.251 0.0264 0.0178 0.3991 -0.1272 0.3342 -15.9359 -14.7176 -7.8381 4 -0.0024 -0.0021 0.0028 0.036 -0.0072 -0.0003 -0.2854 -0.1349 0.1776 0.0607 -0.4802 -0.6725 -0.1465 -0.2563 -0 -0.4317 0.1123 0.9015 0.5058 -0.3981 -0.7495 -12.4739 -17.6372 0.5432 5 0.0115 0.0603 0.0768 -0.0292 -0.0042 0.0091 0.126 -0.2471 0.1978 -0.1509 -0.3231 0.0886 0.2134 -0.01 -0 0.3023 -0.0072 0.0163 0.3814 -0.0281 0.2751 -11.1265 -25.4892 -10.2888 6 0.1231 0.1058 0.1422 -0.0099 -0.0047 0.0006 0.2017 -0.3628 0.3037 0.1872 -0.0804 0.2981 0.0986 -0.1114 -0 0.5294 -0.1297 0.0282 0.4439 -0.0589 0.4675 -8.6145 22.5132 -26.4954 7 0.0867 -0.1866 0.3528 0.1372 0.1574 0.1492 -0.1388 0.1163 0.0759 -0.15 0.0613 0.0764 -0.0254 0.0638 0 0.3112 0.0365 -0.0543 0.2686 -0.0261 0.3727 -5.4193 17.5247 -35.7459 8 0.0346 0.1171 0.168 0.0565 0.1155 0.0677 -0.1429 -0.001 0.1086 -0.1956 0.1055 0.1267 0.1496 -0.1208 -0 0.3118 -0.027 -0.0796 0.2728 0.0213 0.3699 -18.4242 -8.7412 -37.7515 9 -0.262 0.1801 -0.3432 -0.0578 0.0327 0.26 -0.0696 0.0028 0.0451 0.0278 0.0559 0.0003 0.0298 -0.043 -0 0.2519 -0.0086 -0.0812 0.1244 -0.0097 0.3254 -6.1384 -0.6201 -30.1768
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 'B' and (resid 2 through 33 )B2 - 33 2 X-RAY DIFFRACTION 2 chain 'B' and (resid 34 through 51 )B34 - 51 3 X-RAY DIFFRACTION 3 chain 'B' and (resid 52 through 73 )B52 - 73 4 X-RAY DIFFRACTION 4 chain 'B' and (resid 74 through 91 )B74 - 91 5 X-RAY DIFFRACTION 5 chain 'B' and (resid 92 through 126 )B92 - 126 6 X-RAY DIFFRACTION 6 chain 'A' and (resid 41 through 102 )A41 - 102 7 X-RAY DIFFRACTION 7 chain 'A' and (resid 103 through 177 )A103 - 177 8 X-RAY DIFFRACTION 8 chain 'A' and (resid 178 through 267 )A178 - 267 9 X-RAY DIFFRACTION 9 chain 'A' and (resid 268 through 322 )A268 - 322