ソフトウェア 名称 バージョン 分類 StructureStudioデータ収集 PHASER位相決定 REFMAC5.6.0117精密化 HKL-2000データ削減 HKL-2000データスケーリング
精密化 構造決定の手法 : 分子置換 / 解像度 : 2.1→34.04 Å / Cor.coef. Fo :Fc : 0.961 / Cor.coef. Fo :Fc free : 0.935 / SU B : 10.757 / SU ML : 0.144 / 交差検証法 : THROUGHOUT / ESU R : 0.241 / ESU R Free : 0.202 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD / 詳細 : HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUTRfactor 反射数 %反射 Selection details Rfree 0.24204 1764 5 % RANDOM Rwork 0.18152 - - - all 0.18459 33433 - - obs 0.18459 33433 99.01 % -
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 / 溶媒モデル : MASK原子変位パラメータ Biso mean : 36.738 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.08 Å2 0 Å2 -0.18 Å2 2- - -0.14 Å2 0 Å2 3- - - 0 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.1→34.04 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4784 0 40 200 5024
拘束条件 大きな表を表示 (5 x 33) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.017 0.02 4987 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.87 1.969 6766 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg6.445 5 608 X-RAY DIFFRACTION r_dihedral_angle_2_deg34.224 25.164 244 X-RAY DIFFRACTION r_dihedral_angle_3_deg15.979 15 861 X-RAY DIFFRACTION r_dihedral_angle_4_deg22.218 15 15 X-RAY DIFFRACTION r_chiral_restr0.129 0.2 732 X-RAY DIFFRACTION r_gen_planes_refined0.01 0.021 3815 X-RAY DIFFRACTION r_gen_planes_otherX-RAY DIFFRACTION r_nbd_refinedX-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refinedX-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refinedX-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refinedX-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refinedX-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_symmetry_metal_ion_refinedX-RAY DIFFRACTION r_symmetry_metal_ion_otherX-RAY DIFFRACTION r_mcbond_itX-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_itX-RAY DIFFRACTION r_scbond_itX-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_rigid_bond_restrX-RAY DIFFRACTION r_sphericity_freeX-RAY DIFFRACTION r_sphericity_bonded
LS精密化 シェル 解像度 : 2.1→2.153 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.3 95 - Rwork 0.217 2175 - obs - - 88.98 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 14) 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 7.2334 3.8016 -0.7314 9.8897 -0.0794 4.4902 -0.2037 0.8093 0.2876 -0.8422 0.1881 1.9158 0.5352 -0.9687 0.0156 0.3528 -0.1309 -0.2291 0.48 0.0252 0.6015 -4.5822 8.688 12.8637 2 2.0139 -0.5478 0.6677 1.7766 -0.7476 1.2431 0.0297 -0.0319 -0.0915 -0.0507 0.0289 0.2363 0.1415 -0.0223 -0.0586 0.1265 -0.0004 0.0352 0.0809 0.0104 0.0845 6.0611 11.7575 20.6696 3 0.7731 -0.0254 -0.3514 2.228 -0.9176 2.6951 0.0745 -0.0924 -0.097 0.0052 -0.0302 -0.0997 -0.1598 0.0539 -0.0443 0.0759 0.0194 0.048 0.1044 0.0142 0.0965 15.5816 8.8755 37.6293 4 2.3507 -1.3942 0.1072 3.0219 0.317 1.5022 -0.0385 -0.1316 -0.0285 0.0434 0.0745 -0.1653 0.1495 -0.1974 -0.036 0.1612 -0.0534 0.0172 0.0537 0.001 0.0977 14.0741 39.8154 36.5832 5 0.8734 0.2908 0.9744 3.4263 -0.6325 1.3739 -0.0678 -0.0143 -0.0336 -0.0455 0.1393 0.0838 -0.0737 -0.0937 -0.0715 0.1361 0.0234 0.0404 0.1164 0.0203 0.0685 12.9414 11.3721 34.4665 6 1.1657 0.2955 0.6514 4.1538 -0.6021 0.581 -0.0147 -0.3406 0.0801 0.1806 -0.0271 0.128 -0.155 -0.1503 0.0417 0.2448 -0.0089 0.0138 0.1907 0.0047 0.0887 15.8068 15.1652 45.152 7 7.4521 -5.3674 3.1182 6.1619 -2.6215 1.4445 -0.0537 -0.1923 -0.1105 0.1945 0.1894 0.3412 0.0788 -0.1116 -0.1357 0.2921 -0.0436 0.0468 0.0939 0.0152 0.1113 8.0758 30.1908 39.0933 8 2.3076 -0.4149 1.1895 0.1005 0.0802 4.0484 -0.0179 -0.1425 -0.0995 0.0064 -0.0091 0.03 0.0077 -0.3175 0.0271 0.0846 0.0137 0.0098 0.1698 -0.0158 0.1202 -1.8832 47.0271 15.6602 9 1.2061 -0.0914 -0.3741 1.0463 -0.1545 0.4362 -0.0124 -0.0158 -0.0039 -0.0295 0.0325 0.0606 -0.0083 0.018 -0.0201 0.0819 0.0119 -0.0057 0.1298 -0.009 0.0964 9.8945 42.4478 11.132 10 0.5661 -0.2965 0.1384 2.0055 -0.3016 1.505 -0.0249 -0.0845 -0.0235 0.0184 -0.0089 -0.0698 -0.0601 -0.0731 0.0338 0.0409 -0.0119 0.0157 0.1343 0.0076 0.0914 24.4512 43.4129 -1.5665 11 2.598 0.545 1.1479 1.1394 0.2833 1.1228 -0.0364 0.0506 -0.133 0.1319 0.0579 -0.1554 -0.0138 -0.0136 -0.0216 0.0919 -0.0062 0.0036 0.0863 -0.0016 0.1307 18.9905 13.3387 -1.779 12 1.0058 -0.3562 0.0224 3.3381 -0.5708 0.8143 -0.0009 0.0308 -0.0108 -0.1 0.0596 0.0149 -0.0099 -0.1127 -0.0587 0.0579 -0.0073 -0.0006 0.125 -0.0118 0.0839 20.7619 41.7915 0.1965 13 2.2258 -1.5275 1.298 5.1784 -0.1845 1.336 0.2449 0.3085 -0.2144 -0.6623 -0.2367 0 0.0929 0.1019 -0.0082 0.1683 0.0209 0.0136 0.1474 -0.0394 0.1095 26.2731 37.2199 -8.9777 14 3.6298 3.2514 -0.9595 4.9513 -0.2557 0.4478 -0.2372 0.1623 -0.1097 -0.364 0.1581 0.1109 0.0055 -0.0045 0.0791 0.1605 0.0061 0.0012 0.1121 0.0077 0.0432 15.1271 23.0142 -6.6403
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 - 23 2 X-RAY DIFFRACTION 2 A24 - 97 3 X-RAY DIFFRACTION 3 A98 - 144 4 X-RAY DIFFRACTION 4 A145 - 189 5 X-RAY DIFFRACTION 5 A190 - 225 6 X-RAY DIFFRACTION 6 A226 - 253 7 X-RAY DIFFRACTION 7 A254 - 296 8 X-RAY DIFFRACTION 8 B1 - 23 9 X-RAY DIFFRACTION 9 B24 - 97 10 X-RAY DIFFRACTION 10 B98 - 144 11 X-RAY DIFFRACTION 11 B145 - 189 12 X-RAY DIFFRACTION 12 B190 - 225 13 X-RAY DIFFRACTION 13 B226 - 253 14 X-RAY DIFFRACTION 14 B254 - 298