ソフトウェア 名称 バージョン 分類 PHENIX(PHENIX.REFINE)精密化 XDSデータ削減 Aimlessデータスケーリング PHASER位相決定
精密化 構造決定の手法 : 分子置換開始モデル : PDB ENTRY 5AEX解像度 : 1.47→43.702 Å / SU ML : 0.13 / σ(F) : 1.98 / 位相誤差 : 14.03 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.1499 5601 5 % Rwork 0.137 - - obs 0.1376 111840 99.78 %
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 mean : 26.5 Å2 精密化ステップ サイクル : LAST / 解像度 : 1.47→43.702 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3484 0 80 274 3838
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.007 3730 X-RAY DIFFRACTION f_angle_d1.081 5090 X-RAY DIFFRACTION f_dihedral_angle_d12.214 1271 X-RAY DIFFRACTION f_chiral_restr0.073 563 X-RAY DIFFRACTION f_plane_restr0.005 620
LS精密化 シェル 大きな表を表示 (7 x 30) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.47-1.4867 0.2633 179 0.2283 3479 X-RAY DIFFRACTION 100 1.4867-1.5042 0.2137 187 0.2154 3529 X-RAY DIFFRACTION 99 1.5042-1.5226 0.1993 199 0.197 3607 X-RAY DIFFRACTION 100 1.5226-1.5418 0.1958 190 0.188 3459 X-RAY DIFFRACTION 100 1.5418-1.5621 0.1924 182 0.1767 3539 X-RAY DIFFRACTION 100 1.5621-1.5835 0.1857 206 0.1718 3562 X-RAY DIFFRACTION 100 1.5835-1.6061 0.184 167 0.1611 3511 X-RAY DIFFRACTION 100 1.6061-1.6301 0.1659 182 0.1537 3541 X-RAY DIFFRACTION 100 1.6301-1.6556 0.1655 173 0.1465 3574 X-RAY DIFFRACTION 100 1.6556-1.6827 0.1615 165 0.1463 3629 X-RAY DIFFRACTION 100 1.6827-1.7118 0.1475 201 0.1476 3504 X-RAY DIFFRACTION 100 1.7118-1.7429 0.1416 171 0.1436 3544 X-RAY DIFFRACTION 100 1.7429-1.7764 0.1577 196 0.1382 3510 X-RAY DIFFRACTION 100 1.7764-1.8127 0.1498 184 0.133 3575 X-RAY DIFFRACTION 100 1.8127-1.8521 0.1411 178 0.1285 3533 X-RAY DIFFRACTION 100 1.8521-1.8952 0.1367 171 0.1273 3579 X-RAY DIFFRACTION 100 1.8952-1.9426 0.1527 193 0.1332 3551 X-RAY DIFFRACTION 100 1.9426-1.9951 0.164 192 0.1319 3523 X-RAY DIFFRACTION 100 1.9951-2.0538 0.1427 177 0.1332 3576 X-RAY DIFFRACTION 100 2.0538-2.1201 0.1548 202 0.1336 3547 X-RAY DIFFRACTION 100 2.1201-2.1958 0.1481 206 0.1333 3531 X-RAY DIFFRACTION 100 2.1958-2.2838 0.1552 193 0.1269 3529 X-RAY DIFFRACTION 100 2.2838-2.3877 0.1361 178 0.1312 3582 X-RAY DIFFRACTION 100 2.3877-2.5136 0.1451 198 0.1365 3492 X-RAY DIFFRACTION 100 2.5136-2.671 0.1569 185 0.1334 3553 X-RAY DIFFRACTION 100 2.671-2.8772 0.1357 184 0.1292 3560 X-RAY DIFFRACTION 100 2.8772-3.1667 0.138 203 0.1269 3511 X-RAY DIFFRACTION 100 3.1667-3.6247 0.1356 184 0.1258 3556 X-RAY DIFFRACTION 100 3.6247-4.566 0.1292 179 0.1277 3543 X-RAY DIFFRACTION 99 4.566-43.721 0.1673 196 0.1472 3510 X-RAY DIFFRACTION 100
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 0.5758 -0.9086 0.2935 2.2615 -0.5679 0.2574 -0.0189 0.2176 0.1598 -0.314 -0.0218 -0.1406 -0.1836 0.0628 0.0428 0.287 -0.0159 0.0247 0.2097 0.0578 0.2054 -48.7028 48.6898 -45.7946 2 0.6508 0.0736 0.2437 0.5307 0.007 0.5913 -0.0015 0.0129 0.1087 -0.0086 0.0046 -0.0836 -0.1509 0.1601 -0.0046 0.149 -0.0318 0.0077 0.1586 -0.0039 0.1864 -38.1073 44.3747 -20.9229 3 0.5933 0.3974 0.088 0.9136 0.1554 0.7182 0.0188 -0.1537 0.0331 0.1773 -0.0018 -0.1493 -0.0309 0.2136 0.0103 0.1607 -0.0298 -0.0478 0.2739 -0.0182 0.2064 -27.7598 37.0738 -2.3118 4 0.5414 0.0858 0.0722 0.6512 0.0956 0.7659 0.0167 -0.0194 -0.0399 0.0381 0.0106 -0.1632 0.0425 0.2575 -0.0265 0.1087 0.008 -0.0096 0.2049 -0.0095 0.1919 -29.5637 28.0128 -18.3418 5 1.8271 0.5513 0.1367 0.4427 0.0931 1.0186 0.2853 -0.9772 0.2085 0.3801 -0.1856 -0.021 -0.2311 -0.0469 -0.0924 0.427 -0.1024 -0.0195 0.5203 -0.14 0.3353 -40.3648 52.2446 7.5437
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 CHAIN 'A' AND (RESID 1 THROUGH 24 )2 X-RAY DIFFRACTION 2 CHAIN 'A' AND (RESID 25 THROUGH 183 )3 X-RAY DIFFRACTION 3 CHAIN 'A' AND (RESID 184 THROUGH 221 )4 X-RAY DIFFRACTION 4 CHAIN 'A' AND (RESID 222 THROUGH 407 )5 X-RAY DIFFRACTION 5 CHAIN 'A' AND (RESID 408 THROUGH 455 )