ソフトウェア 名称 バージョン 分類 REFMAC5.8.0267精密化 XDSデータ削減 Aimlessデータスケーリング XDSデータスケーリング
精密化 構造決定の手法 : 分子置換開始モデル : 1J8H解像度 : 1.9→36.951 Å / Cor.coef. Fo :Fc : 0.939 / Cor.coef. Fo :Fc free : 0.913 / SU B : 8.895 / SU ML : 0.132 / 交差検証法 : FREE R-VALUE / ESU R : 0.182 / ESU R Free : 0.167 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.2667 1564 4.83 % Rwork 0.2214 30818 - all 0.224 - - obs - 32382 98.44 %
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 BULK SOLVENT原子変位パラメータ Biso mean : 35.725 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.14 Å2 0.07 Å2 0 Å2 2- - 0.14 Å2 -0 Å2 3- - - -0.456 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.9→36.951 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3022 0 28 171 3221
拘束条件 大きな表を表示 (5 x 30) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.009 0.013 3139 X-RAY DIFFRACTION r_bond_other_d0.001 0.017 2826 X-RAY DIFFRACTION r_angle_refined_deg1.631 1.667 4274 X-RAY DIFFRACTION r_angle_other_deg1.293 1.588 6507 X-RAY DIFFRACTION r_dihedral_angle_1_deg8.225 5 365 X-RAY DIFFRACTION r_dihedral_angle_2_deg30.878 22.053 190 X-RAY DIFFRACTION r_dihedral_angle_3_deg15.723 15 487 X-RAY DIFFRACTION r_dihedral_angle_4_deg15.493 15 23 X-RAY DIFFRACTION r_chiral_restr0.078 0.2 393 X-RAY DIFFRACTION r_gen_planes_refined0.008 0.02 3549 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 769 X-RAY DIFFRACTION r_nbd_refined0.22 0.2 521 X-RAY DIFFRACTION r_symmetry_nbd_other0.189 0.2 2713 X-RAY DIFFRACTION r_nbtor_refined0.17 0.2 1468 X-RAY DIFFRACTION r_symmetry_nbtor_other0.081 0.2 1600 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.175 0.2 148 X-RAY DIFFRACTION r_symmetry_nbd_refined0.205 0.2 17 X-RAY DIFFRACTION r_nbd_other0.183 0.2 50 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.158 0.2 9 X-RAY DIFFRACTION r_xyhbond_nbd_other0.045 0.2 1 X-RAY DIFFRACTION r_mcbond_it0.948 1.763 1475 X-RAY DIFFRACTION r_mcbond_other0.947 1.762 1474 X-RAY DIFFRACTION r_mcangle_it1.525 2.635 1835 X-RAY DIFFRACTION r_mcangle_other1.525 2.637 1836 X-RAY DIFFRACTION r_scbond_it1.158 1.906 1664 X-RAY DIFFRACTION r_scbond_other1.157 1.907 1665 X-RAY DIFFRACTION r_scangle_it1.843 2.805 2438 X-RAY DIFFRACTION r_scangle_other1.843 2.806 2439 X-RAY DIFFRACTION r_lrange_it4.558 20.639 3337 X-RAY DIFFRACTION r_lrange_other4.503 20.384 3312
LS精密化 シェル 大きな表を表示 (7 x 20) 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 (%)1.9-1.949 0.364 110 0.267 2220 X-RAY DIFFRACTION 97.4895 1.949-2.003 0.295 118 0.248 2159 X-RAY DIFFRACTION 97.7673 2.003-2.061 0.275 123 0.244 2104 X-RAY DIFFRACTION 97.9762 2.061-2.124 0.263 120 0.231 2036 X-RAY DIFFRACTION 98.0446 2.124-2.194 0.227 78 0.219 2014 X-RAY DIFFRACTION 98.0778 2.194-2.271 0.242 99 0.211 1935 X-RAY DIFFRACTION 98.4511 2.271-2.356 0.356 86 0.226 1894 X-RAY DIFFRACTION 98.3607 2.356-2.452 0.302 77 0.233 1836 X-RAY DIFFRACTION 98.3548 2.452-2.561 0.282 93 0.216 1729 X-RAY DIFFRACTION 98.5931 2.561-2.686 0.271 81 0.215 1685 X-RAY DIFFRACTION 98.7696 2.686-2.831 0.293 63 0.218 1608 X-RAY DIFFRACTION 98.352 2.831-3.002 0.273 87 0.223 1502 X-RAY DIFFRACTION 98.757 3.002-3.209 0.286 80 0.235 1418 X-RAY DIFFRACTION 98.8127 3.209-3.465 0.263 57 0.215 1335 X-RAY DIFFRACTION 99.1453 3.465-3.795 0.245 76 0.221 1249 X-RAY DIFFRACTION 99.1025 3.795-4.241 0.271 66 0.199 1109 X-RAY DIFFRACTION 98.9057 4.241-4.893 0.182 56 0.173 1002 X-RAY DIFFRACTION 99.3427 4.893-5.983 0.282 53 0.212 868 X-RAY DIFFRACTION 99.46 5.983-8.422 0.333 17 0.275 698 X-RAY DIFFRACTION 99.7211 8.422-36.951 0.253 24 0.253 417 X-RAY DIFFRACTION 98
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 1.0456 -0.8191 -0.1801 4.2151 0.0427 1.5953 -0.0278 -0.0348 0.0903 0.0083 0.0905 0.1306 -0.1768 -0.0853 -0.0627 0.0587 -0.0273 -0.0023 0.0645 0.0017 0.0223 20.0395 -10.0129 -12.6778 2 1.0649 -0.9234 -0.7979 3.1233 1.8853 2.8393 0.1133 0.1913 0.1826 -0.4371 -0.0355 0.0355 -0.7374 -0.1357 -0.0778 0.2052 0.0023 0.0021 0.1289 0.0503 0.0488 21.1596 -5.8716 -28.562 3 12.4039 -2.3183 -4.5122 1.6074 0.7604 3.874 0.07 0.0831 0.9171 -0.0892 0.0285 -0.0469 -0.1112 -0.3352 -0.0985 0.3091 -0.0173 -0.0004 0.1361 -0.0177 0.2212 17.6716 13.1127 -15.4013
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 ALLAAA1 - 180 2 X-RAY DIFFRACTION 1 ALLAaA181 3 X-RAY DIFFRACTION 2 ALLBBB2 - 190 4 X-RAY DIFFRACTION 3 ALLCCC2 - 14