ソフトウェア 名称 バージョン 分類 MOSFLMデータ削減 XSCALEデータスケーリング PHASER位相決定 PHENIX1.17.1.3660精密化 PDB_EXTRACT3.25 データ抽出
精密化 構造決定の手法 : 分子置換開始モデル : 5dlc解像度 : 2.45→45.61 Å / SU ML : 0.32 / 交差検証法 : THROUGHOUT / σ(F) : 1.35 / 位相誤差 : 31.28 Rfactor 反射数 %反射 Rfree 0.2335 1970 7.19 % Rwork 0.1951 - - obs 0.1979 27392 99.01 %
溶媒の処理 減衰半径 : 0.9 Å / VDWプローブ半径 : 1.11 Å原子変位パラメータ Biso max : 138.17 Å2 / Biso mean : 65.4772 Å2 / Biso min : 32.73 Å2 精密化ステップ サイクル : final / 解像度 : 2.45→45.61 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3653 0 10 68 3731 Biso mean - - 91.08 54.54 - 残基数 - - - - 495
Refine LS restraints NCS Ens-ID Dom-ID Auth asym-ID 数 Refine-ID Rms タイプ 1 1 A2116 X-RAY DIFFRACTION 5.941 TORSIONAL1 2 B2116 X-RAY DIFFRACTION 5.941 TORSIONAL
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION / Rfactor Rfree error : 0 / Total num. of bins used : 14
解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)2.45-2.51 0.3392 132 0.3007 1815 1947 98 2.51-2.58 0.3536 140 0.2853 1791 1931 99 2.58-2.66 0.3965 134 0.2782 1808 1942 98 2.66-2.74 0.3262 161 0.2667 1740 1901 98 2.74-2.84 0.2952 158 0.2443 1805 1963 99 2.84-2.95 0.3117 129 0.2541 1813 1942 98 2.95-3.09 0.3253 135 0.2575 1804 1939 99 3.09-3.25 0.2768 139 0.247 1793 1932 99 3.25-3.45 0.2482 146 0.2214 1800 1946 99 3.45-3.72 0.2579 135 0.2088 1828 1963 99 3.72-4.09 0.2033 143 0.1813 1824 1967 99 4.09-4.69 0.1795 136 0.1421 1847 1983 100 4.69-5.9 0.1838 140 0.1485 1851 1991 100 5.9-45.61 0.1714 142 0.1513 1903 2045 99
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 9) 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 5.8165 0.4683 2.3169 1.5151 -0.4866 4.2856 -0.0997 0.0082 -0.1844 -0.202 0.5127 -0.2702 -0.0111 0.3799 -0.5447 0.4038 -0.0281 0.0057 0.4405 0.028 0.4998 -21.1908 -2.9692 7.5812 2 4.2085 -0.7105 0.2728 2.4402 0.034 1.4946 -0.0608 0.2896 -0.0519 -0.2623 -0.009 0.1932 0.0473 0.2192 0.0339 0.4192 -0.0523 -0.0234 0.4225 0.0174 0.3968 -12.5862 -2.0727 3.5306 3 5.8771 1.6588 0.1336 3.0675 -0.2699 3.9285 0.3567 -0.6709 -0.725 0.0721 0.0627 -0.4864 0.308 0.9828 -0.3311 0.4053 0.0129 -0.0139 0.7173 -0.0415 0.4704 -2.1103 -4.3813 17.6341 4 2.7083 0.5353 0.7938 2.5262 0.0219 2.2052 0.1669 -0.6581 -0.0097 0.1594 -0.0963 0.4049 -0.0833 0.0876 -0.0451 0.4102 -0.0743 0.0124 0.5072 -0.0204 0.4095 -19.1126 0.9939 22.0063 5 3.7523 0.2357 -0.0371 2.5129 -1.0678 3.2792 0.1847 0.0562 -0.2265 0.0748 -0.167 0.3092 -0.0188 0.0492 0.0136 0.4801 0.0376 -0.1824 0.3596 -0.0355 0.8543 -36.5393 -19.8837 4.6704 6 1.5115 -1.6357 -0.593 4.0792 -0.0485 2.5158 0.1139 -0.0494 -0.3363 0.1904 -0.0382 -0.3181 0.1095 0.2291 -0.0656 0.4236 -0.009 -0.1729 0.3858 0.0195 0.8349 -33.0712 -29.7579 6.6521 7 3.8303 0.0358 -1.0305 2.4938 -0.1773 3.7546 0.0642 -0.0757 -0.5241 0.0009 -0.1397 -0.4604 -0.3814 0.6091 0.0383 0.4415 -0.046 -0.1226 0.4009 -0.0378 0.8652 -32.4775 -35.4824 -0.1079 8 1.5123 0.1167 -0.2374 4.0135 -0.749 2.5473 0.0078 0.3966 -0.6296 -0.6079 0.1315 -0.4483 0.0464 0.0091 -0.1381 0.5972 -0.0129 -0.117 0.4496 -0.1141 0.7757 -34.272 -33.376 -13.1154 9 1.1307 0.3821 0.0571 2.8258 1.1486 1.5632 -0.0226 0.065 0.04 -0.5048 0.053 0.3489 -0.1934 0.0566 -0.0082 0.5192 0.0045 -0.2317 0.3809 0.0172 0.8437 -38.4381 -16.8065 -7.5131
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 -1 through 18 ) A-1 - 18 2 X-RAY DIFFRACTION 2 chain 'A' and (resid 19 through 101 )A19 - 101 3 X-RAY DIFFRACTION 3 chain 'A' and (resid 102 through 134 )A102 - 134 4 X-RAY DIFFRACTION 4 chain 'A' and (resid 135 through 247 )A135 - 247 5 X-RAY DIFFRACTION 5 chain 'B' and (resid -4 through 34 ) B-4 - 34 6 X-RAY DIFFRACTION 6 chain 'B' and (resid 35 through 86 )B35 - 86 7 X-RAY DIFFRACTION 7 chain 'B' and (resid 87 through 116 )B87 - 116 8 X-RAY DIFFRACTION 8 chain 'B' and (resid 117 through 193 )B117 - 193 9 X-RAY DIFFRACTION 9 chain 'B' and (resid 194 through 247 )B194 - 247