ソフトウェア 名称 バージョン 分類 REFMAC5.8.0238精密化 PDB_EXTRACT3.25 データ抽出 XDSデータ削減 XSCALE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 : 2.4→43.48 Å / Cor.coef. Fo :Fc : 0.954 / Cor.coef. Fo :Fc free : 0.935 / SU B : 28.495 / SU ML : 0.244 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.227 / ESU R Free : 0.207 詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDEDRfactor 反射数 %反射 Selection details Rfree 0.2653 520 5 % RANDOM Rwork 0.2248 - - - obs 0.2267 9881 99.82 % -
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 : 168.64 Å2 / Biso mean : 88.728 Å2 / Biso min : 73.33 Å2 Baniso -1 Baniso -2 Baniso -3 1- -5.04 Å2 0 Å2 0 Å2 2- - -5.04 Å2 0 Å2 3- - - 10.08 Å2
精密化ステップ サイクル : final / 解像度 : 2.4→43.48 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1004 0 0 0 1004 残基数 - - - - 121
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.017 0.012 1040 X-RAY DIFFRACTION r_bond_other_d0.003 0.017 932 X-RAY DIFFRACTION r_angle_refined_deg1.923 1.628 1420 X-RAY DIFFRACTION r_angle_other_deg1.411 1.568 2144 X-RAY DIFFRACTION r_dihedral_angle_1_deg8.759 5 119 X-RAY DIFFRACTION r_dihedral_angle_2_deg37.284 22.222 54 X-RAY DIFFRACTION r_dihedral_angle_3_deg23.565 15 155 X-RAY DIFFRACTION r_dihedral_angle_4_deg29.513 15 4 X-RAY DIFFRACTION r_chiral_restr0.092 0.2 125 X-RAY DIFFRACTION r_gen_planes_refined0.01 0.02 1151 X-RAY DIFFRACTION r_gen_planes_other0.009 0.02 254
LS精密化 シェル 解像度 : 2.4→2.463 Å / Rfactor Rfree error : 0 / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.55 38 - Rwork 0.569 726 - all - 764 - obs - - 98.45 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 12) 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 3.6071 7.4217 -3.5668 21.7114 -0.6574 10.4755 0.2829 -0.1855 -0.2248 1.1968 -1.227 0.3008 0.3811 -0.6532 0.9441 0.4731 -0.0541 -0.0335 0.504 0.0574 0.6781 6.825 23.5416 12.6153 2 5.1276 -3.0312 -0.6584 1.8109 0.1626 4.7983 -0.0242 -0.0316 -0.3743 0.0398 0.0582 0.1778 0.1099 0.0531 -0.0339 0.3818 0.0149 0.025 0.4208 -0.0265 0.6211 18.1881 27.9726 4.7817 3 7.4978 1.1941 4.17 5.0814 -1.3871 17.0092 0.0644 -0.1659 -0.265 -0.0488 -0.1949 -0.5113 0.1184 0.9537 0.1305 0.3916 0.0203 -0.0212 0.4526 0.0103 0.4976 25.7591 28.0771 10.2529 4 10.9102 5.0982 7.0212 4.6001 2.5112 4.8947 0.3271 -0.6228 -0.5229 0.3965 0.0841 0.0768 0.3541 -0.353 -0.4112 0.7001 0.1832 0.085 0.6284 0.1624 0.5753 18.5633 20.8645 15.8095 5 2.7826 -0.8093 0.0998 1.0085 0.0312 0.4751 0.262 0.2813 0.1008 -0.2787 -0.2796 0.1026 0.1742 0.0614 0.0176 0.4065 0.0198 0.0114 0.4095 -0.0009 0.6118 11.8165 31.5528 -0.5749 6 5.1691 -15.032 -3.9172 45.2561 11.833 3.1275 -0.3251 -0.4844 1.1326 -0.2003 1.4928 -3.8663 -0.0484 0.3412 -1.1677 0.9233 -0.2037 0.2022 0.508 0.1001 1.0746 5.4152 45.7404 2.0137 7 3.8007 -1.6771 1.5369 4.4735 -4.1591 4.4512 -0.1877 -0.0732 0.3216 -0.107 0.0239 0.0506 0.1654 0.0764 0.1638 0.3465 -0.0318 -0.0139 0.4418 -0.0293 0.6165 15.9382 39.7225 6.506 8 13.7318 2.1312 -8.4677 11.1952 -0.4923 5.3183 -0.1093 -0.7887 -0.279 0.9008 0.0184 -0.3934 0.1118 0.3769 0.0909 0.39 0.0189 -0.0308 0.611 0.0094 0.4477 20.5559 34.4076 17.669 9 6.8492 -1.2837 5.8128 13.4734 -1.3651 4.9455 -0.1391 0.3507 0.115 -0.4804 0.0029 -0.3628 -0.1373 0.3273 0.1362 0.4296 -0.0113 0.0106 0.5195 -0.0242 0.4767 26.5705 40.1219 7.2393 10 16.1189 13.7466 -8.4668 14.3725 -7.3014 7.717 -0.3702 0.3954 -0.0101 0.492 -0.0598 0.0647 -0.6943 -0.6536 0.43 0.4921 0.0487 -0.0523 0.512 -0.0588 0.5783 15.2883 45.6444 13.8931 11 4.3291 4.7713 3.8165 15.5117 2.559 3.6319 0.1408 -0.6414 0.0332 0.0568 -0.1771 -0.0475 0.1167 -0.6738 0.0364 0.3876 -0.0113 0.0477 0.5039 -0.0522 0.5706 5.8902 35.2186 10.2975 12 6.8852 7.8093 3.3632 10.7989 4.0837 1.6851 0.0637 -0.4318 -0.7887 -0.4798 0.2068 -0.0818 -0.0806 -0.1444 -0.2705 0.499 -0.1081 -0.0887 0.6103 0.1182 0.7228 -1.2129 27.1689 5.2972
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 A14 - 19 2 X-RAY DIFFRACTION 2 A20 - 32 3 X-RAY DIFFRACTION 3 A33 - 40 4 X-RAY DIFFRACTION 4 A41 - 49 5 X-RAY DIFFRACTION 5 A50 - 68 6 X-RAY DIFFRACTION 6 A69 - 73 7 X-RAY DIFFRACTION 7 B13 - 29 8 X-RAY DIFFRACTION 8 B30 - 38 9 X-RAY DIFFRACTION 9 B39 - 47 10 X-RAY DIFFRACTION 10 B48 - 55 11 X-RAY DIFFRACTION 11 B56 - 64 12 X-RAY DIFFRACTION 12 B65 - 73