ソフトウェア 名称 バージョン 分類 NB DENZOデータ削減 Show SCALEPACKデータスケーリング Show SHARP位相決定 Show 直接法5 位相決定 Show REFMAC5.2.0019精密化 Show PDB_EXTRACT3 データ抽出 Show MAR345CCDデータ収集
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.79→26.75 Å / Cor.coef. Fo :Fc : 0.939 / Cor.coef. Fo :Fc free : 0.893 / WRfactor Rfree : 0.239 / WRfactor Rwork : 0.184 / SU B : 28.63 / SU ML : 0.259 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 1.881 / ESU R Free : 0.342 / 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 0.243 1270 5.104 % RANDOM Rwork 0.187 - - - obs 0.19 24883 98.883 % -
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 : MASK BULK SOLVENT原子変位パラメータ Biso mean : 11.99 Å2 Baniso -1 Baniso -2 Baniso -3 1- 5.326 Å2 0 Å2 0 Å2 2- - -2.249 Å2 0 Å2 3- - - -3.077 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.79→26.75 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 5716 0 26 45 5787
拘束条件 大きな表を表示 (5 x 17) 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 5868 X-RAY DIFFRACTION r_angle_refined_deg1.337 1.971 8018 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.578 5 752 X-RAY DIFFRACTION r_dihedral_angle_2_deg36.542 22.661 248 X-RAY DIFFRACTION r_dihedral_angle_3_deg17.304 15 896 X-RAY DIFFRACTION r_dihedral_angle_4_deg19.492 15 60 X-RAY DIFFRACTION r_chiral_restr0.091 0.2 934 X-RAY DIFFRACTION r_gen_planes_refined0.004 0.02 4486 X-RAY DIFFRACTION r_nbd_refined0.219 0.2 2529 X-RAY DIFFRACTION r_nbtor_refined0.314 0.2 4029 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.13 0.2 191 X-RAY DIFFRACTION r_symmetry_vdw_refined0.128 0.2 20 X-RAY DIFFRACTION r_symmetry_hbond_refined0.073 0.2 6 X-RAY DIFFRACTION r_mcbond_it1.44 3 3843 X-RAY DIFFRACTION r_mcangle_it2.7 6 6068 X-RAY DIFFRACTION r_scbond_it5.453 10 2242 X-RAY DIFFRACTION r_scangle_it8.431 13 1950
Refine LS restraints NCS Dom-ID : 1 / Auth asym-ID : A / Refine-ID : X-RAY DIFFRACTION
Ens-ID 数 タイプ Rms dev position (Å)Weight position 1 232 TIGHT POSITIONAL0.03 0.05 1 204 MEDIUM POSITIONAL0.3 0.5 1 232 TIGHT THERMAL0.1 0.5 1 204 MEDIUM THERMAL0.88 2 2 540 TIGHT POSITIONAL0.05 0.05 2 502 MEDIUM POSITIONAL0.46 0.5 2 540 TIGHT THERMAL0.1 0.5 2 502 MEDIUM THERMAL0.91 2 3 464 TIGHT POSITIONAL0.04 0.05 3 425 MEDIUM POSITIONAL0.63 0.5 3 464 TIGHT THERMAL0.09 0.5 3 425 MEDIUM THERMAL0.85 2
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 (7 x 20) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)2.79-2.861 0.373 88 0.31 1595 1821 92.422 2.861-2.939 0.332 92 0.274 1653 1797 97.106 2.939-3.024 0.257 83 0.215 1633 1744 98.394 3.024-3.117 0.273 90 0.205 1581 1685 99.169 3.117-3.219 0.303 101 0.197 1528 1633 99.755 3.219-3.332 0.223 65 0.197 1519 1587 99.811 3.332-3.458 0.256 96 0.186 1426 1523 99.934 3.458-3.599 0.214 63 0.181 1435 1499 99.933 3.599-3.759 0.221 60 0.18 1349 1410 99.929 3.759-3.942 0.224 77 0.176 1298 1375 100 3.942-4.155 0.23 65 0.156 1227 1292 100 4.155-4.406 0.198 64 0.153 1163 1227 100 4.406-4.71 0.174 56 0.156 1109 1165 100 4.71-5.086 0.218 61 0.156 1038 1099 100 5.086-5.57 0.15 51 0.166 949 1000 100 5.57-6.225 0.208 39 0.189 863 902 100 6.225-7.182 0.316 47 0.209 763 810 100 7.182-8.784 0.262 40 0.168 660 700 100 8.784-12.37 0.283 16 0.163 545 561 100 12.37-94.916 0.36 16 0.281 279 334 88.323
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 1.0448 -0.8785 0.3061 4.8879 -1.933 6.535 0.0481 0.0136 0.076 -0.2794 0.0051 0.3019 -0.1198 -0.7916 -0.0532 -0.1667 -0.0246 0.0318 -0.1268 -0.0244 -0.1864 -28.8901 -21.6762 -15.4736 2 1.0592 0.646 -0.157 3.0554 -0.8679 2.2705 0.0209 0.2073 0.0017 -0.2627 -0.0772 -0.0402 -0.1865 -0.0479 0.0563 -0.1761 0.0033 0.0363 -0.1301 -0.0219 -0.2065 -24.3714 -24.0785 -24.2159 3 7.1082 0.3227 1.0187 0.0162 -0.04 4.9364 0.0876 0.0292 0.7375 -0.2222 0.1567 0.246 -0.689 -0.4071 -0.2443 -0.0213 0.0018 0.0229 0.0146 0.0121 0.0085 -45.6463 -44.3384 -20.7338 4 5.404 1.5225 -0.2748 6.361 -0.6561 2.8063 -0.1978 0.5482 0.3649 -0.5347 0.338 0.3354 -0.4214 -0.128 -0.1402 -0.0834 0.0023 0.0235 -0.02 -0.0642 -0.1333 -34.7722 -43.5582 -29.8317 5 1.4953 1.784 2.3471 5.9784 3.5337 4.1846 0.1461 0.3201 -0.5117 0.3516 0.2765 -0.5244 0.4809 0.3489 -0.4226 0.0212 0.0602 0.1391 -0.0293 -0.0409 -0.1035 -19.2546 -44.2649 -21.4043 6 1.0612 0.5578 -1.3617 1.4222 -0.7465 4.3776 -0.0495 -0.0156 -0.0426 0.1257 -0.083 -0.1297 0.1133 -0.0372 0.1326 -0.1713 0.0214 -0.0241 -0.2052 0.0004 -0.1602 -28.8905 -44.662 12.4666 7 1.6787 0.2246 0.6629 2.1057 -0.4366 3.9598 -0.1306 -0.1742 0.0707 0.4188 -0.0769 -0.4289 -0.4687 0.3854 0.2075 -0.1433 -0.0447 -0.0269 -0.1015 -0.0482 -0.1238 -17.9211 -29.108 8.1777 8 2.7783 -0.3244 1.8312 7.1773 5.7399 12.9404 0.1491 -0.3733 -0.2753 0.739 -0.6745 1.3069 -0.394 -1.9474 0.5254 0.341 0.1541 -0.0069 0.1485 -0.0533 0.1312 -32.3556 -12.751 14.2047 9 2.5268 0.169 1.0088 6.6448 0.2496 9.1157 0.0965 -0.268 -0.3255 0.7962 0.0685 0.3655 0.0206 -0.3375 -0.165 0.0773 -0.0209 -0.0835 -0.1415 0.005 -0.0896 -21.671 -19.8426 20.3608 10 0.7028 0.8009 0.0429 4.5075 3.983 6.7789 -0.1568 0.0838 0.0645 -0.144 0.7723 -1.1256 -0.6147 1.0837 -0.6155 -0.0789 -0.0722 -0.1105 0.0535 0.0201 0.0154 -10.4552 -26.6746 8.5543
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 AA-2 - 68 20 - 90 2 X-RAY DIFFRACTION 2 AA69 - 210 91 - 232 3 X-RAY DIFFRACTION 3 AA211 - 275 233 - 297 4 X-RAY DIFFRACTION 4 AA276 - 338 298 - 360 5 X-RAY DIFFRACTION 5 AA339 - 374 361 - 396 6 X-RAY DIFFRACTION 6 BB-2 - 164 20 - 186 7 X-RAY DIFFRACTION 7 BB165 - 210 187 - 232 8 X-RAY DIFFRACTION 8 BB211 - 275 233 - 297 9 X-RAY DIFFRACTION 9 BB276 - 338 298 - 360 10 X-RAY DIFFRACTION 10 BB339 - 374 361 - 396