ソフトウェア 名称 バージョン 分類 REFMAC5.8.0267精密化 Aimless0.5.28データスケーリング PDB_EXTRACT3.27 データ抽出 XDSデータ削減 PHASER位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 1DFB解像度 : 2.4→48 Å / Cor.coef. Fo :Fc : 0.958 / Cor.coef. Fo :Fc free : 0.937 / SU B : 13.664 / SU ML : 0.187 / 交差検証法 : THROUGHOUT / ESU R : 0.313 / ESU R Free : 0.234 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD詳細 : U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLYRfactor 反射数 %反射 Selection details Rfree 0.2391 2000 8.5 % RANDOM Rwork 0.1948 - - - obs 0.1986 21524 99.98 % -
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 Å / 溶媒モデル : MASK原子変位パラメータ Biso max : 134.35 Å2 / Biso mean : 61.482 Å2 / Biso min : 27.01 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.07 Å2 0 Å2 0 Å2 2- - -0.07 Å2 0 Å2 3- - - 0.15 Å2
精密化ステップ サイクル : final / 解像度 : 2.4→48 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3293 0 10 79 3382 Biso mean - - 92.98 45.79 - 残基数 - - - - 433
拘束条件 大きな表を表示 (5 x 28) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.008 0.017 3381 X-RAY DIFFRACTION r_bond_other_d0.001 0.019 3079 X-RAY DIFFRACTION r_angle_refined_deg1.342 1.855 4598 X-RAY DIFFRACTION r_angle_other_deg0.972 2.702 7127 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.919 5 430 X-RAY DIFFRACTION r_dihedral_angle_2_deg32.269 22.808 146 X-RAY DIFFRACTION r_dihedral_angle_3_deg15.514 15 539 X-RAY DIFFRACTION r_dihedral_angle_4_deg15.201 15 14 X-RAY DIFFRACTION r_chiral_restr0.079 0.2 512 X-RAY DIFFRACTION r_gen_planes_refined0.004 0.02 3832 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 768 X-RAY DIFFRACTION r_nbd_refinedX-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refinedX-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refinedX-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refinedX-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refinedX-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_symmetry_metal_ion_refinedX-RAY DIFFRACTION r_symmetry_metal_ion_otherX-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 : 2.4→2.462 Å / Rfactor Rfree error : 0 / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.334 143 - Rwork 0.294 1541 - all - 1684 - obs - - 100 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 13) 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 3.7511 3.3826 1.1889 8.615 2.2726 3.2424 -0.3671 0.8208 0.2007 -0.8823 0.3652 0.2161 -0.2565 -0.0081 0.0019 0.1086 -0.075 -0.0528 0.3193 0.0671 0.1036 3.327 75.369 4.785 2 6.2367 1.3354 -0.1957 5.1849 -0.7482 2.1929 0.0312 -0.0783 0.3566 0.2538 0.0443 0.0041 0.0189 -0.0313 -0.0754 0.0187 0.0091 -0.0137 0.1435 0.0419 0.0747 2.121 73.258 14.675 3 12.2918 -2.774 -3.7555 3.3735 1.6122 1.4804 -0.1201 0.1507 0.9773 -0.7697 0.3967 -0.3588 -0.1322 0.232 -0.2765 0.3633 -0.1537 0.0098 0.3663 0.1001 0.2463 31.337 91.999 -0.77 4 7.9118 -2.3235 -1.2748 4.6561 0.6446 0.2857 -0.1034 0.2324 0.2988 -0.9981 0.2244 -0.0769 -0.0982 0.0948 -0.121 0.3948 -0.184 0.0067 0.4216 0.0603 0.2561 28.428 86.708 -3.589 5 9.3892 -1.8099 -0.713 3.3318 0.1785 4.8366 0.0791 -0.2252 -0.0213 0.214 -0.0333 0.3157 -0.1025 -0.1298 -0.0458 0.0315 0.0138 -0 0.1974 0.0295 0.1268 25.159 63.651 23.835 6 5.3567 1.5367 -3.6476 4.7589 -5.843 13.5979 -0.024 -0.2995 -0.0443 -0.381 0.3007 0.7407 0.6639 -0.4379 -0.2767 0.0438 -0.0386 -0.0292 0.2248 0.0007 0.3157 14.172 59.663 21.536 7 6.1716 -1.5553 3.3476 4.7089 -1.3702 6.0145 0.1481 0.6048 -0.2477 -0.6399 -0.0327 0.2872 0.624 0.3557 -0.1154 0.176 0.0036 -0.0442 0.2565 -0.0243 0.2787 19.886 58.82 12.671 8 8.0262 1.9446 -2.075 4.814 -6.4341 11.1258 0.1342 0.53 -0.0753 -0.0785 -0.0461 0.1089 0.0994 0.2625 -0.0881 0.0156 0.0122 -0.0017 0.1977 -0.0168 0.1729 28.539 60.05 16.102 9 11.1461 -4.4973 -0.0509 2.2023 -0.7521 7.2835 -0.1578 0.0285 -0.4066 0.0483 0.2772 0.3702 0.3351 -0.8205 -0.1195 0.0514 -0.0602 -0.035 0.3148 0.1365 0.2636 14.607 65.681 19.736 10 7.9046 6.5632 -5.3652 5.5581 -4.4443 3.6442 0.1492 -0.009 0.627 0.0926 0.2552 0.3494 -0.0962 0.0546 -0.4044 0.0533 -0.1058 -0.0154 0.9271 -0.0789 0.5782 38.879 70.769 14.381 11 5.2341 -2.7653 0.3618 12.4779 -1.4643 1.9747 -0.1562 -0.6073 1.1014 -0.3443 0.4952 -0.9402 -0.4209 0.3079 -0.339 0.1702 -0.1557 0.1243 0.5065 -0.1595 0.4684 39.65 91.713 6.281 12 5.9254 -3.3282 -1.2034 9.756 -2.8692 1.8598 -0.2877 -0.8367 0.5194 -0.1245 0.6227 0.0521 0.1383 0.0904 -0.3349 0.1766 -0.055 -0.0087 0.7602 -0.0013 0.2529 37.474 85.428 10.779 13 2.9737 -2.2775 -0.1544 13.0312 -1.529 3.0443 -0.3686 -0.3729 1.1873 0.2042 0.399 -1.77 -0.5035 0.4031 -0.0305 0.258 -0.1674 0.0034 0.6271 -0.2783 0.8327 43.948 95.632 8.398
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 H1 - 33 2 X-RAY DIFFRACTION 2 H34 - 75 3 X-RAY DIFFRACTION 3 H112 - 145 4 X-RAY DIFFRACTION 4 H146 - 213 5 X-RAY DIFFRACTION 5 L1 - 25 6 X-RAY DIFFRACTION 6 L26 - 38 7 X-RAY DIFFRACTION 7 L39 - 69 8 X-RAY DIFFRACTION 8 L70 - 83 9 X-RAY DIFFRACTION 9 L84 - 99 10 X-RAY DIFFRACTION 10 L100 - 111 11 X-RAY DIFFRACTION 11 L112 - 148 12 X-RAY DIFFRACTION 12 L149 - 172 13 X-RAY DIFFRACTION 13 L173 - 209