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 MOLREP位相決定
精密化 構造決定の手法 : 分子置換開始モデル : homology model
解像度 : 2.2→70.33 Å / Cor.coef. Fo :Fc : 0.953 / Cor.coef. Fo :Fc free : 0.929 / SU B : 21.691 / SU ML : 0.256 / 交差検証法 : FREE R-VALUE / ESU R : 0.293 / ESU R Free : 0.225 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.2611 1221 5.15 % Rwork 0.2161 22488 - all 0.218 - - obs - 23709 99.903 %
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 : 53.42 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.118 Å2 -0.059 Å2 -0 Å2 2- - -0.118 Å2 0 Å2 3- - - 0.382 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.2→70.33 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3119 0 90 118 3327
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_d0.011 0.013 3307 X-RAY DIFFRACTION r_bond_other_d0.003 0.017 3107 X-RAY DIFFRACTION r_angle_refined_deg1.731 1.648 4534 X-RAY DIFFRACTION r_angle_other_deg1.335 1.564 7168 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.58 5 415 X-RAY DIFFRACTION r_dihedral_angle_2_deg29.203 19.933 150 X-RAY DIFFRACTION r_dihedral_angle_3_deg15.853 15 466 X-RAY DIFFRACTION r_dihedral_angle_4_deg18.087 15 28 X-RAY DIFFRACTION r_chiral_restr0.095 0.2 435 X-RAY DIFFRACTION r_gen_planes_refined0.01 0.02 3689 X-RAY DIFFRACTION r_gen_planes_other0.003 0.02 695 X-RAY DIFFRACTION r_nbd_refined0.186 0.2 627 X-RAY DIFFRACTION r_symmetry_nbd_other0.154 0.2 2823 X-RAY DIFFRACTION r_nbtor_refined0.149 0.2 1540 X-RAY DIFFRACTION r_symmetry_nbtor_other0.073 0.2 1550 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.119 0.2 136 X-RAY DIFFRACTION r_symmetry_nbd_refined0.16 0.2 18 X-RAY DIFFRACTION r_nbd_other0.157 0.2 47 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.136 0.2 5 X-RAY DIFFRACTION r_mcbond_it1.47 2.74 1663 X-RAY DIFFRACTION r_mcbond_other1.468 2.74 1662 X-RAY DIFFRACTION r_mcangle_it2.309 4.104 2077 X-RAY DIFFRACTION r_mcangle_other2.31 4.105 2078 X-RAY DIFFRACTION r_scbond_it1.746 2.936 1644 X-RAY DIFFRACTION r_scbond_other1.746 2.937 1645 X-RAY DIFFRACTION r_scangle_it2.772 4.324 2457 X-RAY DIFFRACTION r_scangle_other2.772 4.325 2458 X-RAY DIFFRACTION r_lrange_it5.53 52.553 14048 X-RAY DIFFRACTION r_lrange_other5.516 52.428 13988 X-RAY DIFFRACTION r_ncsr_local_group_10.141 0.05 6024
Refine LS restraints NCS Ens-ID Dom-ID Auth asym-ID Refine-ID タイプ Rms dev position (Å)Weight position 1 1 AX-RAY DIFFRACTION Local ncs0.14097 0.05007 1 2 BX-RAY DIFFRACTION Local ncs0.14097 0.05007
LS精密化 シェル 大きな表を表示 (7 x 19) 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 (%)2.2-2.257 0.357 99 0.346 1656 X-RAY DIFFRACTION 100 2.257-2.319 0.404 85 0.309 1575 X-RAY DIFFRACTION 100 2.319-2.386 0.353 73 0.303 1617 X-RAY DIFFRACTION 99.8818 2.386-2.46 0.368 78 0.284 1478 X-RAY DIFFRACTION 100 2.46-2.54 0.354 84 0.292 1488 X-RAY DIFFRACTION 99.9364 2.54-2.629 0.306 76 0.272 1401 X-RAY DIFFRACTION 100 2.629-2.729 0.3 86 0.251 1377 X-RAY DIFFRACTION 100 2.729-2.84 0.303 69 0.244 1330 X-RAY DIFFRACTION 100 2.84-2.966 0.301 72 0.225 1259 X-RAY DIFFRACTION 100 2.966-3.111 0.28 72 0.217 1233 X-RAY DIFFRACTION 99.9234 3.111-3.279 0.275 75 0.239 1137 X-RAY DIFFRACTION 99.9176 3.279-3.478 0.251 37 0.226 1127 X-RAY DIFFRACTION 100 3.478-3.718 0.262 49 0.214 1037 X-RAY DIFFRACTION 99.8162 3.718-4.015 0.206 52 0.179 973 X-RAY DIFFRACTION 100 4.015-4.398 0.247 46 0.155 896 X-RAY DIFFRACTION 99.7881 4.398-4.916 0.157 53 0.154 788 X-RAY DIFFRACTION 99.7627 4.916-5.675 0.259 45 0.19 727 X-RAY DIFFRACTION 99.8706 5.675-6.947 0.284 23 0.196 625 X-RAY DIFFRACTION 99.8459 6.947-9.808 0.184 38 0.168 475 X-RAY DIFFRACTION 100
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 2) 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 2.3352 0.0434 0.3662 1.5899 -0.7048 1.9399 -0.0027 -0.0245 0.5866 0.0467 -0.0067 0.128 -0.015 0.0029 0.0094 0.0048 0.0112 -0.0038 0.0393 -0.0138 0.3403 -39.3422 -43.7445 -0.2622 2 2.1464 0.1617 0.7252 1.5937 0.4181 1.7315 -0.1962 0.4862 1.1267 -0.0061 0.0023 -0.2455 -0.1657 0.2577 0.194 0.0335 -0.0382 -0.0625 0.1688 0.251 0.9094 -23.2136 -28.9696 -8.8528
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 ALLA1 - 210 2 X-RAY DIFFRACTION 1 ALLA301 3 X-RAY DIFFRACTION 1 ALLA302 4 X-RAY DIFFRACTION 1 ALLA303 5 X-RAY DIFFRACTION 1 ALLA304 6 X-RAY DIFFRACTION 1 ALLA305 7 X-RAY DIFFRACTION 1 ALLA306 8 X-RAY DIFFRACTION 2 ALLB3 - 207 9 X-RAY DIFFRACTION 2 ALLB301