ソフトウェア 名称 バージョン 分類 HKL-2000データ収集 SOLVE位相決定 REFMAC5.1.24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 : 多重同系置換 / 解像度 : 2.47→45.64 Å / Cor.coef. Fo :Fc : 0.933 / Cor.coef. Fo :Fc free : 0.901 / SU B : 8.67 / SU ML : 0.204 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / ESU R : 0.432 / ESU R Free : 0.296 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD / 詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor 反射数 %反射 Selection details Rfree 0.2809 322 4.5 % RANDOM Rwork 0.22641 - - - obs 0.22897 6779 98.12 % -
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 : 1.4 Å / 溶媒モデル : BABINET MODEL WITH MASK原子変位パラメータ Biso mean : 39.455 Å2 Baniso -1 Baniso -2 Baniso -3 1- 2.28 Å2 1.14 Å2 0 Å2 2- - 2.28 Å2 0 Å2 3- - - -3.41 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.47→45.64 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1145 0 0 34 1179
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_d0.019 0.022 1161 X-RAY DIFFRACTION r_bond_other_d0.002 0.02 1071 X-RAY DIFFRACTION r_angle_refined_deg1.844 1.951 1563 X-RAY DIFFRACTION r_angle_other_deg0.986 3 2504 X-RAY DIFFRACTION r_dihedral_angle_1_deg9.353 5 141 X-RAY DIFFRACTION r_dihedral_angle_2_degX-RAY DIFFRACTION r_dihedral_angle_3_degX-RAY DIFFRACTION r_dihedral_angle_4_degX-RAY DIFFRACTION r_chiral_restr0.125 0.2 179 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.02 1265 X-RAY DIFFRACTION r_gen_planes_other0.002 0.02 217 X-RAY DIFFRACTION r_nbd_refined0.233 0.2 302 X-RAY DIFFRACTION r_nbd_other0.238 0.2 1270 X-RAY DIFFRACTION r_nbtor_refinedX-RAY DIFFRACTION r_nbtor_other0.095 0.2 738 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.222 0.2 29 X-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refined0.253 0.2 15 X-RAY DIFFRACTION r_symmetry_vdw_other0.237 0.2 48 X-RAY DIFFRACTION r_symmetry_hbond_refined0.319 0.2 9 X-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_symmetry_metal_ion_refinedX-RAY DIFFRACTION r_symmetry_metal_ion_otherX-RAY DIFFRACTION r_mcbond_it0.725 1.5 706 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it1.342 2 1149 X-RAY DIFFRACTION r_scbond_it2.196 3 455 X-RAY DIFFRACTION r_scangle_it3.653 4.5 414 X-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 : 2.47→2.534 Å / Total num. of bins used : 20 / Rfactor 反射数 Rfree 0.264 24 Rwork 0.211 494
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 10) 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 12.2185 3.7666 2.5042 14.5284 1.7388 7.9021 -0.2848 -0.7915 1.164 0.5892 0.1093 0.8007 0.0765 -1.0778 0.1755 0.2925 -0.0221 0.1428 0.3535 -0.0885 0.2717 5.8024 12.6038 5.4645 2 4.0879 -3.8703 -4.9816 8.7282 9.7507 9.6626 -0.2818 0.3209 -0.2272 0.5818 -0.2035 -0.1279 0.9023 -0.3944 0.4853 0.4565 -0.0027 0.1979 0.1936 0.0972 0.1911 20.5035 4.9958 2.5014 3 5.2923 -10.5852 -2.9478 45.976 17.4114 9.4344 0.0931 -0.1429 -0.0483 -0.119 0.4714 -2.0739 -0.2043 0.1861 -0.5644 0.4111 0.0153 0.0908 0.0777 0.0379 0.2821 23.311 6.4571 5.4948 4 3.8474 2.5225 -10.385 20.3855 4.4927 2.7652 -0.4547 0.2021 -0.0126 -0.5095 0.1785 0.1315 0.1685 -0.4677 0.2762 0.2709 0.0019 -0.0373 0.2686 -0.0079 0.2397 19.79 21.5117 5.5849 5 5.1686 -6.2851 0.1375 5.2367 0.2065 4.7167 -0.1565 -0.279 0.7699 0.181 0.3004 0.0583 -0.2259 0.1919 -0.1439 0.2438 0.01 0.0131 0.26 -0.091 0.2684 21.1396 38.1169 6.7444 6 1.3326 2.0637 -2.3089 8.4464 -3.9102 6.0386 0.0007 -0.0888 -0.0829 0.1487 -0.0698 -0.6374 0.3676 0.5931 0.0691 0.2165 0.091 -0.0592 0.3014 -0.0281 0.2534 26.032 22.0483 8.3693 7 15.5029 -2.1477 6.0942 16.3899 12.2508 38.4458 1.1716 1.104 -1.8063 0.32 -0.3749 0.2556 1.8057 0.0476 -0.7967 0.3105 0.0477 0.0692 0.0371 -0.0551 0.4165 12.6187 1.5677 0.5098 8 12.6437 5.1159 8.4488 11.8192 7.6955 16.7056 0.3491 -0.6361 -0.5029 0.3183 -0.6769 0.1734 0.478 -0.6928 0.3278 0.3657 -0.043 0.1148 0.1502 0.027 0.1555 14.9292 8.6297 5.9566 9 9.7551 5.8697 -6.4732 11.0878 -1.316 6.8459 0.6237 -0.5802 0.1173 1.0867 -0.332 -0.7301 0.1773 0.6377 -0.2917 0.2256 0.0825 -0.1844 0.3372 -0.0269 0.2282 29.1077 25.2864 16.1597 10 3.7597 6.0409 -2.1354 11.3798 0.4626 3.1944 0.1057 -0.4137 0.4674 0.8916 -0.1202 0.1117 0.0715 0.1213 0.0146 0.2408 0.0553 -0.0603 0.3434 -0.0989 0.2403 22.3315 31.4829 15.4838
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 A19 - 31 2 X-RAY DIFFRACTION 2 A32 - 48 3 X-RAY DIFFRACTION 3 A49 - 59 4 X-RAY DIFFRACTION 4 A60 - 68 5 X-RAY DIFFRACTION 5 A69 - 84 6 X-RAY DIFFRACTION 6 A85 - 106 7 X-RAY DIFFRACTION 7 A107 - 116 8 X-RAY DIFFRACTION 8 A117 - 123 9 X-RAY DIFFRACTION 9 A124 - 140 10 X-RAY DIFFRACTION 10 A141 - 160