ソフトウェア 名称 バージョン 分類 PHENIX1.19.2_4158精密化 DIALSデータ削減 DIALSデータスケーリング CRANK2位相決定
精密化 構造決定の手法 : 単一同系置換・異常分散 / 解像度 : 2.3→35.52 Å / SU ML : 0.4302 / 交差検証法 : FREE R-VALUE / σ(F) : 1.34 / 位相誤差 : 26.9542 立体化学のターゲット値 : GeoStd + Monomer Library + CDL v1.2Rfactor 反射数 %反射 Rfree 0.237 2396 5.14 % Rwork 0.1919 44190 - obs 0.1943 46586 99.59 %
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 : 75.62 Å2 精密化ステップ サイクル : LAST / 解像度 : 2.3→35.52 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 6004 0 30 249 6283
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.0076 6165 X-RAY DIFFRACTION f_angle_d0.8663 8349 X-RAY DIFFRACTION f_chiral_restr0.0515 966 X-RAY DIFFRACTION f_plane_restr0.0069 1045 X-RAY DIFFRACTION f_dihedral_angle_d12.9986 2333
LS精密化 シェル 大きな表を表示 (7 x 17) 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 (%)2.3-2.35 0.4195 153 0.4 2543 X-RAY DIFFRACTION 98.97 2.35-2.4 0.3736 135 0.3466 2555 X-RAY DIFFRACTION 99.93 2.4-2.45 0.3533 134 0.2896 2567 X-RAY DIFFRACTION 99.93 2.45-2.51 0.2756 134 0.2642 2593 X-RAY DIFFRACTION 99.89 2.51-2.58 0.2748 143 0.2429 2571 X-RAY DIFFRACTION 99.93 2.58-2.66 0.286 128 0.2309 2595 X-RAY DIFFRACTION 99.93 2.66-2.74 0.3061 148 0.2331 2577 X-RAY DIFFRACTION 99.96 2.74-2.84 0.3042 119 0.2292 2601 X-RAY DIFFRACTION 99.96 2.84-2.96 0.269 151 0.2428 2575 X-RAY DIFFRACTION 100 2.96-3.09 0.3392 120 0.2303 2624 X-RAY DIFFRACTION 99.93 3.09-3.25 0.2958 154 0.2211 2580 X-RAY DIFFRACTION 99.93 3.25-3.46 0.2711 137 0.2044 2602 X-RAY DIFFRACTION 99.96 3.46-3.72 0.2539 134 0.1926 2625 X-RAY DIFFRACTION 99.93 3.72-4.1 0.2073 150 0.1571 2614 X-RAY DIFFRACTION 99.86 4.1-4.69 0.1649 159 0.1472 2621 X-RAY DIFFRACTION 100 4.69-5.9 0.228 153 0.1797 2677 X-RAY DIFFRACTION 99.93 5.9-35.52 0.2099 144 0.1739 2670 X-RAY DIFFRACTION 95.36
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 3) 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 2.81796723129 0.292844305514 0.255357246769 1.67818948196 1.07449794478 1.49675378403 -0.432037118787 -0.250532682973 1.07453272419 0.119221735578 -0.0908791723896 0.374301885963 -0.469939103063 -0.579053519076 0.311960234564 0.600013358331 0.0470297441727 -0.0421500176261 0.665059637381 -0.169066818529 0.965757832955 -20.6634509766 27.8258910189 40.1566163738 2 2.61554580205 -0.833104662988 1.20135825692 1.37051865625 -0.206957491976 0.785582264271 0.322935924316 0.316543211367 -0.246245030029 -0.177761685934 -0.235933308353 0.147428636254 0.128524868659 -0.0558656076107 -0.132674287654 0.552535447781 0.0328137942288 0.0239605490937 0.652167273831 0.0252316677278 0.555346375853 -27.5984210375 -3.76954542402 20.9325812633 3 1.46973131928 0.0451658893133 -0.619375229151 1.46772214186 -0.796852535411 3.4478760623 0.0294135093313 0.386420353927 -0.143535507011 -0.253608685003 -0.113785843901 0.0992649567546 0.169388163307 0.0285076479819 0.11887108438 0.496026332671 0.0409518342896 -0.152939683262 0.527921148825 -0.0694636838659 0.561770826133 8.21217360805 17.0655181433 17.4525459211
精密化 TLSグループ Refine-ID : X-RAY DIFFRACTION / Auth asym-ID : A / Label asym-ID : B
ID Refine TLS-ID Selection details Auth seq-ID Label seq-ID 1 1 chain 'A' and (resid 2 through 139 )2 - 139 2 - 139 2 2 chain 'A' and (resid 140 through 417 )140 - 417 140 - 417 3 3 chain 'A' and (resid 418 through 732 )418 - 732 418 - 732