ソフトウェア 名称 バージョン 分類 REFMAC5.8.0405精密化 HKL-3000データ削減 HKL-3000データスケーリング MOLREP位相決定 SERGUIデータ収集
精密化 構造決定の手法 : 分子置換 / 解像度 : 2.75→38.916 Å / Cor.coef. Fo :Fc : 0.935 / Cor.coef. Fo :Fc free : 0.909 / SU B : 41.496 / SU ML : 0.359 / 交差検証法 : FREE R-VALUE / ESU R Free : 0.435 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.2641 491 4.725 % Rwork 0.2073 9900 - all 0.21 - - obs - 10391 92.111 %
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 : 69.584 Å2 Baniso -1 Baniso -2 Baniso -3 1- 1.171 Å2 -0 Å2 0 Å2 2- - -0.694 Å2 -0 Å2 3- - - -0.477 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.75→38.916 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3187 0 47 28 3262
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_d0.007 0.012 3314 X-RAY DIFFRACTION r_bond_other_d0.002 0.016 3080 X-RAY DIFFRACTION r_angle_refined_deg1.474 1.641 4522 X-RAY DIFFRACTION r_angle_other_deg1.004 1.563 7080 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.135 5 422 X-RAY DIFFRACTION r_dihedral_angle_2_deg6.815 5 11 X-RAY DIFFRACTION r_dihedral_angle_3_deg14.028 10 492 X-RAY DIFFRACTION r_dihedral_angle_6_deg15.489 10 124 X-RAY DIFFRACTION r_chiral_restr0.101 0.2 518 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.02 3800 X-RAY DIFFRACTION r_gen_planes_other0.007 0.02 709 X-RAY DIFFRACTION r_nbd_refined0.221 0.2 646 X-RAY DIFFRACTION r_symmetry_nbd_other0.22 0.2 2721 X-RAY DIFFRACTION r_nbtor_refined0.177 0.2 1653 X-RAY DIFFRACTION r_symmetry_nbtor_other0.081 0.2 1737 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.137 0.2 45 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_other0.037 0.2 1 X-RAY DIFFRACTION r_symmetry_nbd_refined0.141 0.2 5 X-RAY DIFFRACTION r_nbd_other0.233 0.2 47 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.079 0.2 4 X-RAY DIFFRACTION r_mcbond_it4.655 4.978 1694 X-RAY DIFFRACTION r_mcbond_other4.654 4.978 1694 X-RAY DIFFRACTION r_mcangle_it7.102 8.962 2114 X-RAY DIFFRACTION r_mcangle_other7.1 8.962 2115 X-RAY DIFFRACTION r_scbond_it6.626 5.311 1620 X-RAY DIFFRACTION r_scbond_other6.624 5.314 1621 X-RAY DIFFRACTION r_scangle_it9.945 9.622 2408 X-RAY DIFFRACTION r_scangle_other9.917 9.62 2408 X-RAY DIFFRACTION r_lrange_it12.693 49.881 3574 X-RAY DIFFRACTION r_lrange_other12.691 49.912 3575
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 20
大きな表を表示 (11 x 20) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Rfactor all Num. reflection all Fsc free Fsc work % reflection obs (%)WRfactor Rwork 2.75-2.821 0.368 26 0.389 637 0.389 821 0.837 0.872 80.7552 0.34 2.821-2.898 0.454 35 0.365 626 0.37 783 0.823 0.889 84.4189 0.319 2.898-2.981 0.4 32 0.303 668 0.307 780 0.871 0.928 89.7436 0.263 2.981-3.073 0.279 34 0.289 675 0.289 744 0.951 0.933 95.2957 0.23 3.073-3.173 0.295 39 0.249 677 0.252 726 0.943 0.953 98.6226 0.204 3.173-3.283 0.279 39 0.237 677 0.239 723 0.938 0.958 99.0318 0.199 3.283-3.406 0.269 40 0.202 617 0.206 662 0.942 0.973 99.2447 0.178 3.406-3.544 0.31 25 0.201 628 0.205 672 0.953 0.972 97.1726 0.18 3.544-3.701 0.247 23 0.179 584 0.181 637 0.958 0.982 95.2904 0.159 3.701-3.879 0.218 24 0.163 553 0.165 600 0.974 0.983 96.1667 0.15 3.879-4.087 0.168 25 0.16 509 0.16 578 0.984 0.983 92.3875 0.148 4.087-4.332 0.194 22 0.151 477 0.153 550 0.974 0.985 90.7273 0.141 4.332-4.627 0.184 23 0.153 461 0.155 533 0.98 0.984 90.8068 0.145 4.627-4.992 0.242 23 0.158 418 0.162 486 0.961 0.984 90.7407 0.158 4.992-5.459 0.207 13 0.184 398 0.185 445 0.968 0.98 92.3596 0.178 5.459-6.089 0.296 18 0.206 368 0.211 413 0.956 0.971 93.4625 0.201 6.089-7.002 0.34 20 0.213 318 0.218 364 0.919 0.97 92.8571 0.211 7.002-8.507 0.291 15 0.209 267 0.213 329 0.955 0.97 85.7143 0.212 8.507-11.753 0.307 5 0.2 205 0.203 265 0.893 0.973 79.2453 0.213 11.753-38.916 0.233 10 0.27 136 0.268 161 0.974 0.946 90.6832 0.304
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 4.9871 -1.1755 0.0668 1.0619 -0.3109 3.9019 0.0701 -0.0336 0.0282 -0.2925 0.0137 0.0103 -0.0741 -0.1008 -0.0838 0.342 -0.0062 0.0191 0.0519 0.0291 0.044 15.637 6.5 17.224 2 1.2754 0.5621 0.7654 1.364 0.9637 2.858 0.1415 -0.2169 -0.0546 0.1197 -0.0542 -0.1095 0.527 0.1044 -0.0874 0.4979 0.0331 0.0223 0.1617 0.0476 0.0285 18.501 -6.143 28.962 3 0.7196 0.2641 0.3137 0.857 0.7654 2.9994 0.0868 -0.0765 -0.1145 -0.0658 -0.0965 0.0548 0.5345 -0.3032 0.0097 0.6076 -0.0842 0.0063 0.0502 0.0158 0.0457 8.179 -15.779 10.974
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 ALLA11 - 89 2 X-RAY DIFFRACTION 2 ALLA90 - 259 3 X-RAY DIFFRACTION 3 ALLA260 - 437