ソフトウェア 名称 バージョン 分類 SERGUIcontrol programデータ収集 PHENIX(Phaser)モデル構築 PHENIX(phenix.refine: 1.8.1_1168)精密化 HKL-2000データ削減 HKL-2000データスケーリング PHENIX(Phaser)位相決定
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 3.45→34.04 Å / SU ML : 0.38 / σ(F) : 0 / 位相誤差 : 27.42 / 立体化学のターゲット値 : MLHLRfactor 反射数 %反射 Selection details Rfree 0.2643 1014 9.99 % random Rwork 0.2248 - - - obs 0.2288 10153 97.59 % -
溶媒の処理 減衰半径 : 0.8 Å / VDWプローブ半径 : 1 Å / 溶媒モデル : FLAT BULK SOLVENT MODEL精密化ステップ サイクル : LAST / 解像度 : 3.45→34.04 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2180 0 0 0 2180
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.012 2218 X-RAY DIFFRACTION f_angle_d1.649 2988 X-RAY DIFFRACTION f_dihedral_angle_d17.93 832 X-RAY DIFFRACTION f_chiral_restr0.082 343 X-RAY DIFFRACTION f_plane_restr0.009 386
LS精密化 シェル 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)3.45-3.6319 0.3365 131 0.2835 1176 X-RAY DIFFRACTION 90 3.6319-3.8592 0.3294 138 0.248 1271 X-RAY DIFFRACTION 97 3.8592-4.1567 0.2616 143 0.2001 1276 X-RAY DIFFRACTION 98 4.1567-4.5741 0.2015 146 0.1695 1313 X-RAY DIFFRACTION 99 4.5741-5.2339 0.2381 147 0.179 1330 X-RAY DIFFRACTION 99 5.2339-6.5864 0.2957 150 0.2809 1352 X-RAY DIFFRACTION 100 6.5864-34.04 0.2635 159 0.2357 1421 X-RAY DIFFRACTION 99
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 12) 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 -0.0233 0.003 -0.0992 0.5973 -0.5254 0.4498 0.2616 -0.0429 -0.1322 0.4612 0.1115 -0.522 0.0351 0.0711 0.8547 0.4128 -0.2192 -0.3415 0.3831 0.1454 0.3686 28.2846 81.2702 12.3292 2 0.16 0.1365 -0.1855 0.2386 -0.0596 0.2354 -0.2283 -0.3926 0.5328 -0.1694 0.0061 0.1788 0.2299 -0.8714 -0.0289 0.2366 -0.0268 -0.0672 0.7511 0.0659 0.447 17.7024 93.1548 5.7083 3 0.4787 -0.0397 0.4754 0.0192 -0.0816 0.5726 -0.0561 0.174 0.2258 -0.0501 -0.2202 -0.2625 -0.1219 0.0759 -0.5416 0.2253 0.5358 -0.4328 0.7516 0.7363 0.6927 5.16 95.8325 6.2165 4 0.791 0.0165 -0.4241 0.5451 -0.2808 0.3231 -0.0319 -1.4828 -0.1579 0.8537 -0.2098 -0.2038 -0.0561 -0.3963 -0.0902 0.4362 -0.1457 0.062 0.7157 0.12 0.4356 15.7254 101.1335 10.9594 5 1.5145 0.9977 0.7841 0.9191 -0.1176 1.8289 0.4831 0.1949 -1.1399 -0.0552 0.3578 0.1625 0.9443 0.0192 2.3356 0.6444 0.0049 -0.2045 0.2179 0.1811 0.4455 14.2834 92.0763 2.226 6 1.7902 -1.1104 0.5391 0.9198 -0.4535 0.2038 -0.4562 -0.7464 0.4644 0.6009 0.4567 -0.1545 -0.1345 -0.3704 -0.2028 0.2272 0.2754 -0.0379 -0.1884 0.2487 1.0228 13.495 72.0641 14.4693 7 1.8514 0.2766 -0.826 0.0614 -0.0768 0.4401 0.1061 0.7617 0.0033 0.3197 0.4943 0.6536 -0.7277 -0.1896 0.2235 0.9914 0.1939 -0.1576 0.5253 0.029 0.6065 21.9137 84.8042 22.8806 8 2.0236 0.5408 1.4809 0.6793 -0.54 2.6425 -0.576 -0.4443 0.7638 -0.0634 -0.2973 0.1848 -0.0833 -0.0777 -2.0423 0.5631 0.0905 0.1476 0.2028 -0.1033 -0.2371 37.5325 75.0893 29.486 9 4.3876 -1.3145 1.3429 0.4041 -0.3626 0.512 -0.6135 0.1385 0.9359 -0.6655 -0.0457 -0.6153 -0.7534 0.2793 -0.2611 1.0965 -0.2563 -0.0476 0.5055 0.1389 0.434 42.3324 83.3336 22.9776 10 0.8742 0.9184 -0.0188 2.055 -1.365 1.6242 -0.4568 0.3382 0.1425 -0.2706 -0.4642 -0.3323 0.4309 -0.0272 -1.8655 0.2635 -0.0182 0.0246 0.5846 -0.0761 0.187 49.5803 77.1919 29.9054 11 0.5117 0.689 -0.0112 1.415 0.595 0.6386 0.0261 -0.0024 0.146 0.331 0.1544 1.0555 -0.7355 -0.5574 0.4264 0.547 0.0878 -0.1028 0.4335 0.0738 0.416 26.5973 77.1227 34.4745 12 0.966 -0.2522 0.5295 0.2197 -0.0683 0.3278 0.7353 0.6982 -0.334 -1.0355 0.1518 -0.2101 0.7417 0.2784 0.18 0.9379 0.1343 -0.2324 0.4106 -0.1005 0.7576 21.1987 67.8006 16.3444
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 3 through 27 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 28 through 43 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 44 through 49 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 50 through 80 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 81 through 117 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 118 through 139 )7 X-RAY DIFFRACTION 7 chain 'B' and (resid 3 through 30 )8 X-RAY DIFFRACTION 8 chain 'B' and (resid 31 through 49 )9 X-RAY DIFFRACTION 9 chain 'B' and (resid 50 through 73 )10 X-RAY DIFFRACTION 10 chain 'B' and (resid 74 through 94 )11 X-RAY DIFFRACTION 11 chain 'B' and (resid 95 through 117 )12 X-RAY DIFFRACTION 12 chain 'B' and (resid 118 through 139 )