ソフトウェア 名称 バージョン 分類 REFMAC5.2.0003精密化 SBC-Collectデータ収集 SCALEPACKデータスケーリング ACRS(HYSS位相決定 SHARP位相決定 直接法位相決定 ARPモデル構築
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.35→30 Å / Cor.coef. Fo :Fc : 0.944 / Cor.coef. Fo :Fc free : 0.913 / SU B : 12.952 / SU ML : 0.164 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / ESU R : 0.299 / ESU R Free : 0.236 / 立体化学のターゲット値 : MAXIMUM LIKELIHOODRfactor 反射数 %反射 Selection details Rfree 0.25388 1296 5.1 % RANDOM Rwork 0.2038 - - - obs 0.20632 24016 99.33 % - all - 24016 - -
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原子変位パラメータ Biso mean : 50.097 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.79 Å2 0 Å2 0 Å2 2- - -0.29 Å2 0 Å2 3- - - -0.5 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.35→30 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3380 0 0 146 3526
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_d0.011 0.022 3544 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.258 1.927 4797 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg4.956 5 426 X-RAY DIFFRACTION r_dihedral_angle_2_deg33.498 25.024 207 X-RAY DIFFRACTION r_dihedral_angle_3_deg13.299 15 636 X-RAY DIFFRACTION r_dihedral_angle_4_deg18.793 15 19 X-RAY DIFFRACTION r_chiral_restr0.114 0.2 504 X-RAY DIFFRACTION r_gen_planes_refined0.009 0.02 2765 X-RAY DIFFRACTION r_gen_planes_otherX-RAY DIFFRACTION r_nbd_refined0.233 0.2 1451 X-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refined0.317 0.2 2366 X-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refined0.156 0.2 151 X-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refined0.247 0.2 114 X-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refined0.139 0.2 18 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_it1.161 1.5 2138 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it1.736 2 3348 X-RAY DIFFRACTION r_scbond_it2.833 3 1598 X-RAY DIFFRACTION r_scangle_it4.115 4.5 1438 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 : 2.35→2.411 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.313 95 - Rwork 0.235 1746 - obs - - 99.89 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 5) 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 0.5746 0.5249 -0.4847 1.4725 -4.1679 14.3833 1.1447 0.6174 -1.0066 -0.7029 -0.7417 0.2772 1.7282 2.6053 -0.403 0.4204 0.3625 -0.1959 0.1918 -0.1178 0.2065 -16.7762 45.9455 50.1338 2 5.8524 3.8319 -1.3629 5.2067 1.743 8.9046 0.0015 -0.8793 0.5539 0.1382 -0.0294 0.2985 -0.3934 -0.0111 0.0278 -0.1194 -0.0423 -0.0064 -0.0376 0.0681 -0.1481 6.0229 60.4442 66.469 3 1.2274 0.336 0.2255 4.2654 -1.3004 2.599 -0.1101 -0.0871 0.0574 -0.0701 -0.1136 -0.0677 -0.1539 0.0587 0.2237 -0.227 0.0176 -0.0383 -0.1895 0.009 -0.2109 13.1061 70.2314 44.7318 4 6.1616 2.9924 0.4066 4.8801 -0.0436 6.6359 -0.4518 0.8197 0.0724 -0.5958 0.234 -0.6555 -0.0132 0.2427 0.2178 -0.0207 -0.1591 -0.0663 -0.0398 0.0592 -0.0908 3.3383 60.8328 13.8364 5 4.8419 1.0452 1.2066 1.6641 0.0348 2.2006 -0.2177 -0.171 0.3014 -0.1749 -0.0714 0.0121 -0.1688 0.1095 0.2891 -0.1443 0.0032 -0.0426 -0.2309 0.0362 -0.193 13.2724 69.9943 35.2318
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 BB-19 - 4 5 - 28 2 X-RAY DIFFRACTION 2 BB5 - 28 29 - 52 3 X-RAY DIFFRACTION 2 BB106 - 147 130 - 171 4 X-RAY DIFFRACTION 2 BB176 - 195 200 - 219 5 X-RAY DIFFRACTION 3 BB29 - 105 53 - 129 6 X-RAY DIFFRACTION 3 BB148 - 171 172 - 195 7 X-RAY DIFFRACTION 4 AA5 - 28 29 - 52 8 X-RAY DIFFRACTION 4 AA106 - 147 130 - 171 9 X-RAY DIFFRACTION 4 AA176 - 195 200 - 219 10 X-RAY DIFFRACTION 5 AA29 - 105 53 - 129 11 X-RAY DIFFRACTION 5 AA148 - 171 172 - 195