ソフトウェア 名称 バージョン 分類 DENZOデータ削減 SCALEPACKデータスケーリング AMoRE位相決定 REFMAC5 精密化
精密化 構造決定の手法 : 分子置換開始モデル : PDB ENTRY 1MR7解像度 : 3→20 Å / Cor.coef. Fo :Fc : 0.893 / Cor.coef. Fo :Fc free : 0.843 / SU ML : 0.656 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R Free : 0.563 / 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 0.29506 1425 5.1 % RANDOM Rwork 0.24282 - - - all 0.24557 - - - obs 0.24557 26609 89.73 % -
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 : 62.715 Å2 Baniso -1 Baniso -2 Baniso -3 1- 1.87 Å2 0 Å2 0 Å2 2- - -0.79 Å2 0 Å2 3- - - -1.07 Å2
精密化ステップ サイクル : LAST / 解像度 : 3→20 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 9370 0 302 0 9672
拘束条件 大きな表を表示 (5 x 25) 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 0.022 9916 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 8783 X-RAY DIFFRACTION r_angle_refined_deg1.629 1.983 13542 X-RAY DIFFRACTION r_angle_other_deg1.794 3 20554 X-RAY DIFFRACTION r_dihedral_angle_1_deg8.342 3 1202 X-RAY DIFFRACTION r_dihedral_angle_2_deg24.784 15 1692 X-RAY DIFFRACTION r_chiral_restr0.314 0.2 1461 X-RAY DIFFRACTION r_gen_planes_refined0.004 0.02 10835 X-RAY DIFFRACTION r_gen_planes_other0.002 0.02 1770 X-RAY DIFFRACTION r_nbd_refined0.261 0.3 3000 X-RAY DIFFRACTION r_nbd_other0.239 0.3 10763 X-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refined0.219 0.5 1048 X-RAY DIFFRACTION r_xyhbond_nbd_other0.124 0.5 45 X-RAY DIFFRACTION r_symmetry_vdw_refined0.241 0.3 20 X-RAY DIFFRACTION r_symmetry_vdw_other0.25 0.3 78 X-RAY DIFFRACTION r_symmetry_hbond_refined0.139 0.5 3 X-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_mcbond_itX-RAY DIFFRACTION r_mcangle_itX-RAY DIFFRACTION r_scbond_itX-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_rigid_bond_restrX-RAY DIFFRACTION r_sphericity_freeX-RAY DIFFRACTION r_sphericity_bonded
Refine LS restraints NCS Ens-ID : 1 / 数 : 2821 / Refine-ID : X-RAY DIFFRACTION / タイプ : medium positional / Weight position : 0.5
Dom-ID Auth asym-ID Rms dev position (Å)1 A0.61 2 B0.6 3 C0.64 4 X0.62 5 Y0.64 6 Z0.63
LS精密化 シェル 解像度 : 3→3.076 Å / Total num. of bins used : 20 / Rfactor 反射数 Rfree 0.366 98 Rwork 0.298 2019
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 1.8228 2.3478 0.2413 4.0302 0.54 0.7003 -0.0631 0.0724 -0.2659 -0.0966 -0.0253 -0.3012 0.2762 -0.0066 0.0883 0.2963 -0.0474 0.0577 0.2876 -0.0244 0.2393 27.1322 53.8306 14.4805 2 3.2573 2.4684 -1.9547 3.2044 -0.97 2.5346 0.3027 -0.2969 0.3303 0.4965 -0.2975 0.012 0.0104 0.1535 -0.0052 0.1868 -0.1013 -0.0528 0.2431 -0.017 0.284 37.16 81.0355 27.1489 3 0.8915 0.1379 -0.3693 1.6756 1.0401 2.3115 0.2634 -0.3523 0.0758 0.316 -0.3258 0.2689 0.0534 -0.4071 0.0624 0.3973 -0.2786 0.1139 0.4824 -0.0658 0.2798 13.5075 65.2532 40.6256 4 2.2659 -0.1521 0.2893 1.5483 -0.3856 0.9577 -0.093 0.1032 -0.207 -0.1273 0.0791 -0.1755 -0.0189 0.0778 0.0139 0.1677 0.0394 0.0277 0.1455 -0.0325 0.2124 39.8463 107.3462 66.0048 5 0.9756 0.484 -0.241 2.7192 1.8061 2.6849 0.0764 0.2576 0.1211 -0.401 -0.1726 0.493 -0.1426 -0.5484 0.0962 0.2108 0.0746 -0.1113 0.3932 0.0179 0.2913 12.9268 119.5332 55.7098 6 3.6794 -2.3592 -0.3082 3.1219 0.0424 0.111 -0.0488 -0.3854 0.4232 0.4571 0.1349 -0.0637 -0.0671 -0.0076 -0.086 0.3755 -0.0142 0.0322 0.2461 -0.0995 0.2228 26.354 131.5274 80.8784 7 20.3034 -20.9779 -0.062 56.7312 -11.9721 10.7375 2.1725 -0.0192 -0.697 -1.7885 -0.3645 0.9092 3.3081 0.77 -1.8081 0.2283 -0.1697 0.0076 0.2407 0.0003 0.4738 40.0124 64.1573 21.3837 8 12.3254 24.4361 -15.3191 -3.6962 -4.0584 6.2125 -0.3399 1.3584 1.2823 0.5614 -0.7129 -1.9693 1.8903 -2.0747 1.0528 0.2352 -0.1152 0.0052 0.9047 -0.162 0.4424 29.6852 72.9051 41.1323 9 13.6373 25.2875 -17.4595 -21.4784 28.2944 56.3158 -0.3727 -2.6282 0.7052 -0.0286 0.2061 -1.3317 -0.7824 -0.0357 0.1667 0.5004 -0.2162 -0.0511 0.2898 -0.1273 0.5207 21.8807 52.3217 31.7602 10 137.6246 74.4494 -14.2364 60.1264 -8.6854 8.9669 -1.1488 0.7802 -3.4032 -1.4787 -0.4811 -3.0256 0.0028 0.1383 1.6299 0.1748 0.0589 -0.1671 0.2488 -0.0481 0.16 30.1598 114.9776 53.1954 11 44.8697 4.7294 -26.7822 -15.7494 21.0325 22.3936 0.2713 -0.0648 -0.023 -1.353 -0.2784 -0.0838 -1.6194 -1.3455 0.0071 0.5554 0.1167 0.2276 0.3827 -0.0905 0.5387 20.4626 133.6191 63.3177 12 21.2611 15.5359 -2.9738 8.7623 2.2264 15.3683 -0.282 -0.6065 -0.744 0.7558 -0.1334 -1.9144 -0.9565 0.5682 0.4154 0.1844 0.1227 -0.0113 0.1614 -0.124 0.5737 40.2149 124.2815 72.782
精密化 TLSグループ ID Refine-ID Refine TLS-ID Auth asym-ID Label asym-ID Auth seq-ID Label seq-ID 1 X-RAY DIFFRACTION 1 AA1 - 203 1 - 203 2 X-RAY DIFFRACTION 2 BB1 - 203 1 - 203 3 X-RAY DIFFRACTION 3 CC1 - 202 1 - 202 4 X-RAY DIFFRACTION 4 XD1 - 203 1 - 203 5 X-RAY DIFFRACTION 5 YE2 - 202 2 - 202 6 X-RAY DIFFRACTION 6 ZF2 - 202 2 - 202 7 X-RAY DIFFRACTION 7 BG300 8 X-RAY DIFFRACTION 8 BH301 9 X-RAY DIFFRACTION 9 AI302 10 X-RAY DIFFRACTION 10 YJ303 11 X-RAY DIFFRACTION 11 ZK304 12 X-RAY DIFFRACTION 12 XL305
精密化 *PLUS
最高解像度 : 3 Å / 最低解像度 : 20 Å / % reflection Rfree : 5 % / Rfactor Rfree : 0.295 / Rfactor Rwork : 0.245 溶媒の処理 *PLUS
原子変位パラメータ *PLUS
拘束条件 *PLUS
Refine-ID タイプ Dev ideal X-RAY DIFFRACTION r_bond_d0.011 X-RAY DIFFRACTION r_angle_dX-RAY DIFFRACTION r_angle_deg1.63