ソフトウェア 名称 バージョン 分類 NB DENZOデータ削減 Show SCALEPACKデータスケーリング Show REFMAC精密化 Show PDB_EXTRACT3.004 データ抽出 Show HKL-2000データ収集 HKL-2000データ削減 HKL-2000データスケーリング PHASER位相決定
精密化 解像度 : 1.646→16 Å / Cor.coef. Fo :Fc : 0.956 / Cor.coef. Fo :Fc free : 0.932 / SU B : 3.497 / SU ML : 0.062 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.104 / ESU R Free : 0.106 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD / 詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor 反射数 %反射 Selection details Rfree 0.248 839 5.1 % RANDOM Rwork 0.21 - - - all 0.211 16688 - - obs 0.211 16599 99.51 % -
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 : 1.4 Å / 溶媒モデル : MASK原子変位パラメータ Biso mean : 11.541 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.09 Å2 0 Å2 0 Å2 2- - -0.09 Å2 0 Å2 3- - - 0.17 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.646→16 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 876 0 0 94 970
拘束条件 大きな表を表示 (5 x 24) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.019 0.022 948 X-RAY DIFFRACTION r_bond_other_d0.004 0.02 657 X-RAY DIFFRACTION r_angle_refined_deg1.772 1.998 1300 X-RAY DIFFRACTION r_angle_other_deg1.502 3 1631 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.557 5 126 X-RAY DIFFRACTION r_dihedral_angle_2_deg43.506 24.524 42 X-RAY DIFFRACTION r_dihedral_angle_3_deg14.752 15 184 X-RAY DIFFRACTION r_dihedral_angle_4_deg7.784 15 6 X-RAY DIFFRACTION r_chiral_restr0.165 0.2 155 X-RAY DIFFRACTION r_gen_planes_refined0.007 0.02 1039 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 175 X-RAY DIFFRACTION r_nbd_refined0.226 0.2 181 X-RAY DIFFRACTION r_nbd_other0.178 0.2 668 X-RAY DIFFRACTION r_nbtor_refined0.175 0.2 458 X-RAY DIFFRACTION r_nbtor_other0.089 0.2 522 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.144 0.2 55 X-RAY DIFFRACTION r_symmetry_vdw_refined0.123 0.2 5 X-RAY DIFFRACTION r_symmetry_vdw_other0.32 0.2 22 X-RAY DIFFRACTION r_symmetry_hbond_refined0.108 0.2 9 X-RAY DIFFRACTION r_mcbond_it1.184 1.5 799 X-RAY DIFFRACTION r_mcbond_other0.277 1.5 224 X-RAY DIFFRACTION r_mcangle_it1.326 2 951 X-RAY DIFFRACTION r_scbond_it2.618 3 458 X-RAY DIFFRACTION r_scangle_it3.354 4.5 340
LS精密化 シェル 解像度 : 1.646→1.689 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.681 69 - Rwork 0.526 1087 - all - 1156 - obs - - 97.72 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 8) 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 21.026 -3.4052 -0.5805 18.6334 -9.4801 26.2488 0.049 -1.4894 -0.4187 0.2497 -0.3224 -0.4494 -0.1468 0.1865 0.2734 0.0665 0.0775 0.0234 0.1879 0.027 0.1176 9.3329 -40.627 11.9502 2 23.7217 -11.6736 11.9272 7.329 -6.0349 9.7147 -0.518 -0.3929 -0.0233 0.3696 0.4026 0.0952 0.3244 0.0033 0.1154 0.1672 0.0662 0.0457 0.0573 -0.0134 0.0947 -1.6514 -33.9224 1.7051 3 7.0885 -0.9205 -4.4875 2.2216 0.2527 7.1345 -0.1174 0.2636 -0.075 -0.0895 0.0956 0.1063 0.2525 -0.073 0.0218 0.075 -0.0169 0.0157 0.0789 -0.0085 0.1006 -4.3973 -25.8498 -6.7993 4 3.4157 -1.6282 -0.6102 2.8793 0.8461 2.4462 -0.0722 -0.0629 -0.293 0.0455 0.1088 0.0991 0.2614 0.1503 -0.0366 0.0956 0.0241 0.0106 0.0737 0.0216 0.0998 -1.3972 -30.1935 -4.3613 5 2.9847 1.5195 -0.2365 4.006 0.6564 5.0844 -0.1272 0.303 0.063 -0.2437 0.1631 0.0273 -0.1833 0.0852 -0.0359 0.0736 -0.0081 0.0314 0.1134 0.0005 0.0569 -1.2295 -20.8959 -11.6023 6 5.7161 -4.1644 2.5597 5.1785 -2.5364 5.1375 0.078 -0.0033 0.3376 0.0416 -0.0463 -0.1666 -0.3192 0.2326 -0.0317 0.1224 0.0004 0.0224 0.0854 0.0023 0.0945 -4.5739 -14.8553 -1.7087 7 1.927 3.7546 1.4502 9.6156 4.1408 5.6018 -0.0827 0.5037 -0.0513 -0.4787 0.0878 0.545 -0.2274 -0.2771 -0.0051 0.0722 0.018 -0.0509 0.1582 -0.0196 0.1447 -12.8117 -19.6578 -11.1039 8 63.2197 -43.6583 -59.1256 80.8835 42.3074 66.8838 -0.4737 1.5445 -0.6629 1.7995 -0.3177 4.0896 0.088 -1.8359 0.7914 0.2003 -0.0387 0.0755 0.132 0.0263 0.3978 -21.1482 -26.7849 -7.3997
精密化 TLSグループ ID Refine-ID Refine TLS-ID Auth asym-ID Label asym-ID Auth seq-ID Label seq-ID 1 X-RAY DIFFRACTION 1 AA237 - 244 29 - 36 2 X-RAY DIFFRACTION 2 AA245 - 257 37 - 49 3 X-RAY DIFFRACTION 3 AA258 - 275 50 - 67 4 X-RAY DIFFRACTION 4 AA276 - 303 68 - 95 5 X-RAY DIFFRACTION 5 AA304 - 319 96 - 111 6 X-RAY DIFFRACTION 6 AA320 - 328 112 - 120 7 X-RAY DIFFRACTION 7 AA329 - 340 121 - 132 8 X-RAY DIFFRACTION 8 AA341 - 345 133 - 137