ソフトウェア 名称 バージョン 分類 PHENIX1.20.1_4487精密化 autoPROCデータ削減 Aimlessデータスケーリング PHASER位相決定
精密化 構造決定の手法 : 分子置換 / 解像度 : 1.77→64.79 Å / SU ML : 0.2114 / 交差検証法 : FREE R-VALUE / σ(F) : 1.36 / 位相誤差 : 19.4451 立体化学のターゲット値 : GeoStd + Monomer Library + CDL v1.2Rfactor 反射数 %反射 Rfree 0.195 3046 4.88 % Rwork 0.1747 59315 - obs 0.1757 62361 99.93 %
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 mean : 39.47 Å2 精密化ステップ サイクル : LAST / 解像度 : 1.77→64.79 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3247 0 96 368 3711
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.0076 3412 X-RAY DIFFRACTION f_angle_d0.9522 4609 X-RAY DIFFRACTION f_chiral_restr0.0627 517 X-RAY DIFFRACTION f_plane_restr0.0098 586 X-RAY DIFFRACTION f_dihedral_angle_d15.7172 1204
LS精密化 シェル 大きな表を表示 (7 x 22) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.77-1.8 0.3546 109 0.3155 2681 X-RAY DIFFRACTION 100 1.8-1.83 0.2997 149 0.2701 2644 X-RAY DIFFRACTION 100 1.83-1.86 0.278 133 0.2401 2694 X-RAY DIFFRACTION 99.93 1.86-1.89 0.2222 132 0.2056 2627 X-RAY DIFFRACTION 99.96 1.89-1.93 0.2402 129 0.1981 2673 X-RAY DIFFRACTION 99.93 1.93-1.97 0.2231 133 0.1976 2699 X-RAY DIFFRACTION 99.96 1.97-2.01 0.2033 118 0.2054 2664 X-RAY DIFFRACTION 99.89 2.01-2.06 0.2209 145 0.2158 2671 X-RAY DIFFRACTION 99.86 2.06-2.11 0.2138 114 0.2014 2670 X-RAY DIFFRACTION 99.86 2.11-2.17 0.2373 141 0.1879 2682 X-RAY DIFFRACTION 99.89 2.17-2.23 0.2164 133 0.193 2675 X-RAY DIFFRACTION 100 2.23-2.3 0.2511 153 0.1891 2667 X-RAY DIFFRACTION 99.96 2.3-2.38 0.2122 124 0.195 2700 X-RAY DIFFRACTION 99.96 2.38-2.48 0.2129 160 0.1968 2671 X-RAY DIFFRACTION 99.93 2.48-2.59 0.2262 140 0.2043 2692 X-RAY DIFFRACTION 99.96 2.59-2.73 0.2379 147 0.1894 2666 X-RAY DIFFRACTION 100 2.73-2.9 0.2357 154 0.1899 2722 X-RAY DIFFRACTION 100 2.9-3.12 0.1916 154 0.1832 2662 X-RAY DIFFRACTION 99.58 3.12-3.44 0.1852 150 0.1692 2720 X-RAY DIFFRACTION 100 3.44-3.94 0.1568 151 0.1573 2746 X-RAY DIFFRACTION 99.97 3.94-4.96 0.1631 150 0.1276 2762 X-RAY DIFFRACTION 99.93 4.96-64.79 0.1565 127 0.16 2927 X-RAY DIFFRACTION 99.8
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 5) 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 2.25407550158 -0.454809219041 1.30180410428 2.20417667966 0.225280250477 2.07798654269 -0.133275315702 0.0210277142668 -0.0722900890159 0.0524550524356 0.132249812478 0.112330490847 0.0692931457113 -0.140911837523 -0.000775804159849 0.194040316823 -0.0412965633255 -0.0166971640104 0.286390768566 0.0267185433016 0.216377930781 8.93919636765 13.7775757091 3.75671072897 2 4.01272842975 0.686184217793 1.14906238473 2.04790950924 -0.1820798103 3.37063347563 0.231442755201 -0.0170076714893 0.143675714614 0.46162396819 0.176613092833 -0.330554584785 -0.0010538724968 0.333585456253 -0.458355105945 0.227239372491 0.00796051325355 0.0375094300672 0.162425926009 0.0331711628331 0.170014184961 32.0198876334 25.2766930299 30.4349003993 3 1.24387669328 -0.315762641197 -0.071937377228 3.88983062539 0.450147225251 3.44517636039 0.159378761362 -0.114752415041 0.0479326976628 0.369377150347 -0.0445471421808 0.161423265757 -0.0224807007787 0.0775652635324 -0.115291322149 0.207449097992 0.00152281516981 0.0242859585268 0.188547406136 -0.0228622610743 0.208631055075 27.425715638 24.5429383519 32.7657921326 4 3.03184547892 0.119201935334 1.02551255865 3.84883959129 0.338036128388 2.31068207094 -0.514431631609 0.304225273913 0.795306614857 -0.298821708841 0.226573680809 0.0553148289807 -0.52063578965 -0.0832938353532 0.242903365535 0.39290883801 -0.0245498366881 -0.201257044436 0.324577995583 0.111420329808 0.489399511493 8.36486076461 36.1929661625 3.18750926866 5 3.41776480683 -0.577340160334 0.696527152518 4.51806213582 0.192468707924 1.92931338453 -0.0261779620888 0.19066696127 0.0203213759881 -0.134188902377 -0.061300864526 -0.160752713431 -0.12805938942 0.122868680191 0.0889680566251 0.233675540412 0.0227183887586 0.0245912711572 0.18015592117 -0.00465391121313 0.147005620787 36.2366129469 37.786479813 26.3749998726
精密化 TLSグループ Refine-ID : X-RAY DIFFRACTION
ID Refine TLS-ID Selection details Auth asym-ID Label asym-ID Auth seq-ID Label seq-ID 1 1 chain 'A' and (resid 1 through 124 )AA1 - 124 1 - 113 2 2 chain 'A' and (resid 125 through 159 )AA125 - 159 114 - 148 3 3 chain 'A' and (resid 160 through 230 )AA160 - 230 149 - 219 4 4 chain 'G' and (resid 1 through 126 )GI1 - 126 1 - 106 5 5 chain 'G' and (resid 127 through 232 )GI127 - 232 107 - 212