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 PHENIX1.8.2_1309精密化 Show PDB_EXTRACT3.14 データ抽出 Show JBluIce-EPICSデータ収集 HKL-2000データ削減 PHENIX位相決定
精密化 解像度 : 2.057→39.163 Å / SU ML : 0.16 / σ(F) : 0 / 位相誤差 : 19.91 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.2135 1196 9.8 % Rwork 0.1667 11010 - obs 0.1712 12206 89.66 %
溶媒の処理 減衰半径 : 0.9 Å / VDWプローブ半径 : 1.11 Å / 溶媒モデル : FLAT BULK SOLVENT MODEL原子変位パラメータ Biso max : 101.82 Å2 / Biso mean : 32.1953 Å2 / Biso min : 10.82 Å2 精密化ステップ サイクル : LAST / 解像度 : 2.057→39.163 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1608 0 0 80 1688
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.007 1654 X-RAY DIFFRACTION f_angle_d0.9 2214 X-RAY DIFFRACTION f_chiral_restr0.036 190 X-RAY DIFFRACTION f_plane_restr0.005 296 X-RAY DIFFRACTION f_dihedral_angle_d13.31 612
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 9
解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)2.0574-2.1398 0.2238 90 0.1664 876 966 64 2.1398-2.2372 0.2218 103 0.1622 991 1094 73 2.2372-2.3551 0.231 124 0.1591 1085 1209 81 2.3551-2.5027 0.2055 135 0.1621 1241 1376 92 2.5027-2.6958 0.2061 150 0.157 1348 1498 99 2.6958-2.9671 0.2182 152 0.1609 1342 1494 99 2.9671-3.3962 0.2003 144 0.154 1366 1510 100 3.3962-4.278 0.1875 148 0.1508 1363 1511 100 4.278-39.1706 0.2428 150 0.1988 1398 1548 100
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 2.769 -1.7899 2.1583 2.7703 -0.7718 6.2434 -0.2072 -0.3493 -1.1247 -0.1152 0.042 0.7053 -0.4798 -1.0717 -0.9265 0.1652 -0.0146 -0.0296 0.2308 0.0267 0.3754 16.598 16.213 37.559 2 5.8004 -1.9183 1.9362 4.9276 -3.8215 3.7238 -0.0966 0.0738 -0.6702 -0.1173 -0.1046 0.1228 0.2517 -0.1631 -0.0617 0.1408 0.0024 0.0553 0.106 -0.0084 0.2577 26.587 14.848 39.531 3 3.5278 0.7848 0.742 2.5728 -0.5478 3.6171 0.3443 0.0586 -1.0136 0.2228 0.2977 0.0324 -0.0146 -0.1396 -0.2973 0.1724 -0.0172 -0.0201 0.1495 0.0674 0.3107 32.691 9.844 42.837 4 4.3441 -0.6095 1.8398 3.7269 1.0525 8.0515 0.0657 -0.1695 -1.1161 0.3335 -0.3377 1.0905 1.0893 0.2972 -1.0243 0.2182 0.0171 0.0272 0.1769 0.0979 0.3604 5.38 23.436 37.781 5 7.4807 -1.1612 2.7229 4.1769 0.6587 4.6791 0.0032 0.0142 -0.4856 0.136 0.0188 0.4781 0.1669 0.0142 -0.0023 0.0736 -0.0052 0.0043 0.1452 -0.0066 0.2502 -0.489 31.715 35.192 6 4.4385 0.011 0.2504 4.8649 -0.3808 7.936 0.278 0.6101 0.0968 -0.4297 0.2451 0.3343 -0.8459 0.1468 -0.192 0.1725 0.0347 -0.0403 0.2116 0.0097 0.1213 11.526 31.435 33.055 7 6.3034 -0.0639 -4.041 4.595 1.1689 7.8549 0.1285 0.8697 -0.1023 -0.8655 -0.7153 -0.4768 -0.0199 0.9878 0.0589 0.2501 0.077 0.013 0.3855 0.0701 0.2131 6.854 38.825 29.994 8 3.5048 -0.3371 2.3489 2.7348 0.1613 3.9821 0.1803 -0.1992 -0.2481 -0.0107 -0.0975 0.5594 0.1837 -0.385 -0.1115 0.1042 -0.0067 -0.012 0.1604 0.0211 0.2095 -7.935 34.286 32.3 9 6.3711 0.6433 0.4951 5.1786 1.4896 8.6384 -0.0609 -0.4103 0.1698 0.4807 0.1627 0.1216 -0.6664 0.1184 -0.1481 0.2302 0.0484 -0.0094 0.1612 0.0019 0.147 21.608 25.844 40.566 10 4.2973 -2.0787 -0.5381 6.9325 3.6373 9.3499 -0.1275 0.1205 0.4672 -0.012 0.1079 -0.0194 -0.2144 0.2884 0.0057 0.0881 0.0055 -0.0314 0.1643 0.0358 0.2258 31.446 23.387 40.452
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 ( CHAIN A AND RESID 6:31 )A6 - 31 2 X-RAY DIFFRACTION 2 ( CHAIN A AND RESID 36:51 )A36 - 51 3 X-RAY DIFFRACTION 3 ( CHAIN A AND RESID 92:108 )A92 - 108 4 X-RAY DIFFRACTION 4 ( CHAIN B AND RESID 6:31 )B6 - 31 5 X-RAY DIFFRACTION 5 ( CHAIN B AND RESID 36:51 )B36 - 51 6 X-RAY DIFFRACTION 6 ( CHAIN B AND RESID 53:71 )B53 - 71 7 X-RAY DIFFRACTION 7 ( CHAIN B AND RESID 72:91 )B72 - 91 8 X-RAY DIFFRACTION 8 ( CHAIN B AND RESID 92:108 )B92 - 108 9 X-RAY DIFFRACTION 9 ( CHAIN A AND RESID 53:71 )A53 - 71 10 X-RAY DIFFRACTION 10 ( CHAIN A AND RESID 80:91 )A80 - 91