ソフトウェア 名称 バージョン 分類 SHELX位相決定 REFMAC5.8.0073精密化 PDB_EXTRACT3.15 データ抽出 Aimlessデータスケーリング
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.7→63.07 Å / Cor.coef. Fo :Fc : 0.955 / Cor.coef. Fo :Fc free : 0.944 / WRfactor Rfree : 0.1713 / WRfactor Rwork : 0.1569 / FOM work R set : 0.8296 / SU B : 20.257 / SU ML : 0.172 / SU R Cruickshank DPI : 0.292 / SU Rfree : 0.2117 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.292 / ESU R Free : 0.212 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDEDRfactor 反射数 %反射 Selection details Rfree 0.2022 3084 5 % RANDOM Rwork 0.1823 58166 - - obs 0.1833 58166 97.97 % -
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 max : 130.13 Å2 / Biso mean : 56.8 Å2 / Biso min : 31 Å2 Baniso -1 Baniso -2 Baniso -3 1- -1.16 Å2 0 Å2 0 Å2 2- - -1.16 Å2 0 Å2 3- - - 2.32 Å2
精密化ステップ サイクル : final / 解像度 : 2.7→63.07 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 8246 0 42 45 8333 Biso mean - - 71.28 44.7 - 残基数 - - - - 1026
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.007 0.019 8516 X-RAY DIFFRACTION r_bond_other_d0.002 0.02 7858 X-RAY DIFFRACTION r_angle_refined_deg1.134 1.933 11618 X-RAY DIFFRACTION r_angle_other_deg0.811 3 17954 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.518 5 1024 X-RAY DIFFRACTION r_dihedral_angle_2_deg38.095 23.084 428 X-RAY DIFFRACTION r_dihedral_angle_3_deg13.812 15 1302 X-RAY DIFFRACTION r_dihedral_angle_4_deg18.189 15 74 X-RAY DIFFRACTION r_chiral_restr0.064 0.2 1256 X-RAY DIFFRACTION r_gen_planes_refined0.004 0.021 9740 X-RAY DIFFRACTION r_gen_planes_other0.002 0.02 2158 X-RAY DIFFRACTION r_mcbond_it1.225 3.648 4102 X-RAY DIFFRACTION r_mcbond_other1.225 3.648 4101 X-RAY DIFFRACTION r_mcangle_it1.985 5.472 5124
Refine LS restraints NCS Ens-ID : 1 / 数 : 32128 / Refine-ID : X-RAY DIFFRACTION / タイプ : interatomic distance / Rms dev position : 0.05 Å / Weight position : 0.05
LS精密化 シェル 解像度 : 2.7→2.77 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.419 207 - Rwork 0.361 4236 - all - 4443 - obs - - 98.78 %
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 3.7153 0.6443 -0.2895 4.0729 0.4053 1.3736 0.2211 -0.0824 -0.0204 1.0216 -0.0223 0.1956 0.331 0.1403 -0.1989 0.5019 0.0478 -0.1239 0.1903 0.0325 0.1843 46.6539 20.0928 50.9845 2 1.8834 0.1799 -0.2243 2.3452 1.191 1.0992 -0.0299 0.2036 0.1505 -0.1593 0.2138 -0.1357 -0.1294 0.2653 -0.1838 0.158 -0.0217 -0.0722 0.1332 -0.0107 0.1808 50.0582 52.2384 38.1861 3 0.4665 0.7542 0.0727 2.4815 1.0321 1.3765 -0.01 -0.0659 0.0082 0.2612 0.1781 -0.446 0.1718 0.3841 -0.1681 0.1425 0.059 -0.1888 0.211 -0.0631 0.2857 55.8684 33.7344 36.3288 4 1.4715 -0.3207 0.1921 2.4382 -0.0025 3.1382 0.0488 -0.1086 -0.3702 0.4675 0.0765 -0.1015 0.4552 0.0284 -0.1254 0.3111 0.0451 -0.1406 0.0172 0.0103 0.1991 42.3075 10.5256 35.2679 5 5.7185 1.5598 -1.7728 3.1505 -1.0943 2.9382 -0.1198 0.3397 -0.1982 -0.1074 0.1119 -0.2133 0.3596 0.1375 0.0079 0.1642 0.0293 -0.1001 0.0543 -0.0399 0.129 41.7542 10.9116 12.38 6 3.2063 -0.5416 -1.4332 2.8282 1.9661 1.8465 0.054 0.2233 0.0304 -0.173 0.1573 -0.3556 -0.1275 0.1622 -0.2114 0.1394 0.0318 -0.1014 0.1979 -0.0298 0.1688 51.82 27.1464 21.5948 7 1.2424 1.4399 0.7309 3.6207 1.2262 1.264 0.1503 0.1294 -0.0163 0.4079 0.0142 0.0976 0.2619 0.0774 -0.1645 0.1993 -0.003 0.0497 0.2085 0.009 0.1353 35.0005 63.3662 63.0589 8 1.1295 -0.743 -0.14 3.0588 1.9852 2.215 0.0352 0.0125 -0.059 0.2125 -0.0826 0.2638 0.1302 -0.0546 0.0474 0.1796 -0.0656 -0.0321 0.1053 0.0036 0.1856 27.2316 49.589 52.1371 9 0.9875 0.445 -0.1996 5.7822 0.8613 0.2094 -0.1104 0.071 -0.0153 -0.129 0.1287 -0.0136 0.0471 -0.0041 -0.0183 0.2548 -0.0277 -0.0604 0.0682 0.0267 0.1254 33.2844 48.8153 50.6428 10 0.7835 0.4309 0.6637 1.5217 0.7427 0.9557 0.0431 -0.2743 -0.1163 0.5668 -0.004 0.0824 0.3557 -0.1327 -0.0392 0.3773 0.0454 0.0222 0.1787 0.0179 0.193 33.9096 67.8774 70.1229 11 2.184 -0.2755 1.3735 2.5609 0.6538 2.049 0.0035 -0.2284 0.2413 0.0962 -0.0388 0.0887 0.0471 -0.0244 0.0353 0.02 -0.0178 0.0133 0.0665 -0.0541 0.1254 38.428 92.0177 67.6219 12 2.133 -0.2487 -1.371 3.4243 1.7023 3.8631 0.0702 -0.1559 0.1245 0.1748 -0.1282 0.4564 0.1698 -0.3253 0.0581 0.0278 -0.0329 -0.0013 0.1255 -0.0293 0.1627 23.0418 78.5226 64.7417
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 A11 - 33 2 X-RAY DIFFRACTION 2 A34 - 164 3 X-RAY DIFFRACTION 3 A165 - 242 4 X-RAY DIFFRACTION 4 A243 - 381 5 X-RAY DIFFRACTION 5 A382 - 441 6 X-RAY DIFFRACTION 6 A442 - 523 7 X-RAY DIFFRACTION 7 B11 - 57 8 X-RAY DIFFRACTION 8 B58 - 125 9 X-RAY DIFFRACTION 9 B126 - 168 10 X-RAY DIFFRACTION 10 B169 - 259 11 X-RAY DIFFRACTION 11 B260 - 441 12 X-RAY DIFFRACTION 12 B442 - 523