ソフトウェア 名称 バージョン 分類 REFMAC5.8.0151精密化 PDB_EXTRACT3.1 データ抽出 XDSデータ削減 XDSデータスケーリング SHELXCD位相決定
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 1.85→67.06 Å / Cor.coef. Fo :Fc : 0.965 / Cor.coef. Fo :Fc free : 0.946 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.135 / ESU R Free : 0.128 詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDEDRfactor 反射数 %反射 Selection details Rfree 0.22 2120 2 % RANDOM Rwork 0.181 - - - obs 0.18 105941 99.92 % -
溶媒の処理 イオンプローブ半径 : 0.8 Å / 減衰半径 : 0.8 Å / VDWプローブ半径 : 1.2 Å原子変位パラメータ Biso max : 91.53 Å2 / Biso mean : 35.6513 Å2 / Biso min : 7.65 Å2 Baniso -1 Baniso -2 Baniso -3 1- -1.65 Å2 -0 Å2 -0 Å2 2- - 0.31 Å2 -0 Å2 3- - - 1.34 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.85→67.06 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 9086 0 12 644 9742
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.016 0.02 9341 X-RAY DIFFRACTION r_bond_other_d0 0.02 8751 X-RAY DIFFRACTION r_angle_refined_deg1.701 1.941 12662 X-RAY DIFFRACTION r_angle_other_deg3.638 3 20215 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.67 5 1124 X-RAY DIFFRACTION r_dihedral_angle_2_deg35.244 24.381 420 X-RAY DIFFRACTION r_dihedral_angle_3_deg14.941 15 1626 X-RAY DIFFRACTION r_dihedral_angle_4_deg17.504 15 40 X-RAY DIFFRACTION r_chiral_restr0.1 0.2 1358 X-RAY DIFFRACTION r_gen_planes_refined0.009 0.021 10420 X-RAY DIFFRACTION r_gen_planes_other0.017 0.02 2152 X-RAY DIFFRACTION r_mcbond_it1.034 2.298 4502 X-RAY DIFFRACTION r_mcbond_other1.033 2.298 4501 X-RAY DIFFRACTION r_mcangle_it1.527 3.441 5624
LS精密化 シェル 解像度 : 1.85→1.898 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.358 146 - Rwork 0.368 7585 - all - 7731 - obs - - 99.96 %
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 1.2391 -0.8702 -0.3941 3.0658 0.2169 2.6543 0.0707 0.045 0.5468 -0.2089 0.2092 0.2256 -0.3221 -0.0062 -0.28 0.0551 -0.0048 -0.0007 0.0489 0.0717 0.3984 -8.673 66.602 21.941 2 0.712 0.0703 -0.1208 1.6891 -0.6822 0.4663 0.0175 0.0648 0.0933 -0.2543 0.1067 0.2212 0.0738 -0.1023 -0.1242 0.0456 0.0027 -0.028 0.0582 0.0231 0.0429 -5.171 46.423 24.021 3 1.0182 -0.044 0.1391 1.0453 -1.3043 3.1114 0.0299 -0.1095 -0.0793 -0.0512 -0.0799 -0.097 -0.1206 0.1624 0.0499 0.0269 -0.008 0.0115 0.0231 0.0173 0.0329 6.557 26.979 42.335 4 0.9434 0.137 0.0086 1.6497 -0.5824 0.5454 -0.0086 -0.0291 -0.0449 -0.1622 -0.0551 -0.2349 0.0972 0.1554 0.0636 0.0256 0.0294 0.0206 0.0713 0.0009 0.0351 11.648 38.978 28.628 5 4.285 0.0064 0.4581 4.7677 3.0389 5.7661 0.0858 0.5082 -0.0746 -0.4648 0.1787 -0.4304 -0.0011 0.6811 -0.2644 0.1761 0.0215 0.1019 0.2237 0.0582 0.1603 16.157 50.547 7.955 6 1.0761 -0.2749 -0.1518 0.9804 0.0143 1.9521 0.0205 0.1672 0.0845 -0.0595 -0.059 -0.1497 -0.186 0.3604 0.0385 0.0262 -0.0136 -0.0032 0.1918 0.0021 0.0522 25.744 64.692 53.506 7 0.658 -0.0839 0.086 0.736 -0.4545 2.322 -0.0262 0.0185 0.0041 -0.0404 -0.044 -0.0714 -0.2359 0.2359 0.0702 0.0367 -0.025 -0.0001 0.0265 0.0134 0.0257 20.808 65.326 79.724 8 7.6594 -2.7102 2.5613 2.0231 -1.6581 1.5586 0.1272 0.3065 -0.3547 -0.1655 -0.0094 0.1614 0.1736 0.0288 -0.1177 0.0323 -0.0048 0.0081 0.0636 0.0286 0.0785 9.37 49.39 97.673 9 0.6802 -0.1514 -0.0046 0.3532 0.1696 1.9917 -0.0083 -0.0005 -0.0739 0.0154 -0.0321 0.1002 -0.1367 -0.1782 0.0404 0.014 0.0101 0.0019 0.0171 -0.0071 0.0335 6.873 65.107 76.186 10 3.6201 -0.0861 -0.2827 6.9877 1.0469 1.8983 0.0288 0.1188 0.3813 0.0192 -0.0585 0.4269 -0.4875 -0.3521 0.0298 0.2253 0.0941 -0.0329 0.2029 0.0557 0.0998 1.595 78.946 57.278
精密化 TLSグループ ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A1 - 53 2 X-RAY DIFFRACTION 2 A54 - 283 3 X-RAY DIFFRACTION 3 A284 - 337 4 X-RAY DIFFRACTION 4 A338 - 511 5 X-RAY DIFFRACTION 5 A512 - 563 6 X-RAY DIFFRACTION 6 B2 - 172 7 X-RAY DIFFRACTION 7 B173 - 305 8 X-RAY DIFFRACTION 8 B306 - 336 9 X-RAY DIFFRACTION 9 B337 - 516 10 X-RAY DIFFRACTION 10 B517 - 563