ソフトウェア 名称 バージョン 分類 ADSCQuantumデータ収集 PHENIX(phenix.autosol)モデル構築 PHENIX(phenix.refine: 1.7.1_743)精密化 HKL-2000データ削減 HKL-2000データスケーリング PHENIX位相決定
精密化 構造決定の手法 : 多波長異常分散 / 解像度 : 2→41.399 Å / SU ML : 0.52 / σ(F) : 1.34 / 位相誤差 : 23.47 / 立体化学のターゲット値 : ML詳細 : SF FILE CONTAINS FRIEDEL PAIRS UNDER I_PLUS/MINUS AND F_PLUS/MINUS COLUMN.Rfactor 反射数 %反射 Selection details Rfree 0.2053 2025 5.03 % random Rwork 0.1645 - - - obs 0.1666 40226 99.35 % -
溶媒の処理 減衰半径 : 0.95 Å / VDWプローブ半径 : 1.2 Å / 溶媒モデル : FLAT BULK SOLVENT MODEL / Bsol : 42.466 Å2 / ksol : 0.376 e/Å3 原子変位パラメータ Baniso -1 Baniso -2 Baniso -3 1- 7.8464 Å2 -0 Å2 3.208 Å2 2- - -12.6991 Å2 -0 Å2 3- - - 4.8527 Å2
精密化ステップ サイクル : LAST / 解像度 : 2→41.399 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4302 0 12 286 4600
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.007 4413 X-RAY DIFFRACTION f_angle_d0.996 5962 X-RAY DIFFRACTION f_dihedral_angle_d14.313 1608 X-RAY DIFFRACTION f_chiral_restr0.071 648 X-RAY DIFFRACTION f_plane_restr0.004 766
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 (%)1.9974-2.0473 0.2731 115 0.2181 2582 X-RAY DIFFRACTION 94 2.0473-2.1027 0.2747 135 0.2022 2740 X-RAY DIFFRACTION 100 2.1027-2.1646 0.2721 174 0.1791 2730 X-RAY DIFFRACTION 100 2.1646-2.2344 0.2487 123 0.1784 2719 X-RAY DIFFRACTION 100 2.2344-2.3143 0.2359 142 0.1758 2735 X-RAY DIFFRACTION 100 2.3143-2.4069 0.2255 150 0.1703 2719 X-RAY DIFFRACTION 100 2.4069-2.5165 0.2189 132 0.1789 2759 X-RAY DIFFRACTION 100 2.5165-2.6491 0.2509 156 0.1863 2741 X-RAY DIFFRACTION 100 2.6491-2.815 0.251 144 0.1846 2700 X-RAY DIFFRACTION 100 2.815-3.0323 0.2256 161 0.1829 2766 X-RAY DIFFRACTION 100 3.0323-3.3374 0.1899 141 0.17 2754 X-RAY DIFFRACTION 100 3.3374-3.82 0.1932 163 0.153 2719 X-RAY DIFFRACTION 100 3.82-4.8116 0.1607 147 0.1293 2761 X-RAY DIFFRACTION 100 4.8116-41.4074 0.1725 142 0.1587 2776 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 8) 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 1.4674 -0.5542 -0.0774 4.2087 -0.977 1.6084 0.1536 0.204 -0.039 -0.7545 -0.1238 -0.1245 0.1721 0.0331 -0.0295 0.2875 0.0077 0.0137 0.2131 0.0039 0.152 -2.0871 28.6473 1.2054 2 6.0538 -4.2406 0.8678 5.1297 1.1207 1.6664 -0.5319 -0.6881 0.8571 0.7244 0.5425 0.0778 -0.5871 0.6871 -0.1012 0.5681 -0.119 0.0477 0.6103 -0.311 0.6513 1.1254 48.8861 14.8923 3 1.8409 2.267 1.0918 6.2199 0.4132 2.5185 -0.0046 -0.2329 0.0227 1.3457 0.1428 0.8562 -0.2701 -0.1533 -0.0805 0.4472 0.0614 0.166 0.3376 0.0164 0.4046 -15.2059 38.4975 18.5528 4 1.4062 -0.5269 0.0988 4.0588 -0.8984 2.1865 0.0858 0.0833 0.1521 -0.3172 -0.0216 -0.005 -0.0833 0.0035 -0.0442 0.2151 -0.0246 0.028 0.2086 -0.0171 0.1776 -4.8138 39.3076 4.3925 5 1.365 -0.4706 -0.1761 4.4578 -1.4512 2.7096 -0.0145 -0.114 -0.035 0.333 -0.064 -0.0053 -0.1142 -0.0523 0.0874 0.1865 -0.0154 -0.0154 0.2433 0.02 0.2342 8.9931 4.0746 22.2499 6 1.9636 1.5286 -0.6198 1.324 -0.6018 0.2593 -0.1514 -0.1287 -0.2289 -0.1893 -0.07 -0.3506 0.1151 0.0064 0.1744 0.2844 -0.0157 -0.0019 0.3774 0.0362 0.5828 30.2438 3.4345 10.9651 7 1.4529 0.0623 -0.0778 5.0309 -0.4533 2.3056 -0.0671 0.2956 -0.0321 -0.802 0.072 -0.3968 0.2362 0.0745 0.009 0.3183 0.0254 0.0687 0.2455 -0.0233 0.2289 11.6309 1.3439 5.4213 8 1.5091 0.6558 0.6801 1.9676 0.528 2.1524 -0.0013 -0.3199 -0.3279 0.2956 -0.2738 -1.0779 0.1367 0.4368 0.1259 0.2778 -0.0254 -0.1179 0.3359 0.1676 0.5183 22.7228 -5.8671 26.9077
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 3:129)A3 - 129 2 X-RAY DIFFRACTION 2 (chain A and resid 130:141)A130 - 141 3 X-RAY DIFFRACTION 3 (chain A and resid 142:175)A142 - 175 4 X-RAY DIFFRACTION 4 (chain A and resid 176:275)A176 - 275 5 X-RAY DIFFRACTION 5 (chain B and resid 2:124)B2 - 124 6 X-RAY DIFFRACTION 6 (chain B and resid 125:160)B125 - 160 7 X-RAY DIFFRACTION 7 (chain B and resid 161:204)B161 - 204 8 X-RAY DIFFRACTION 8 (chain B and resid 205:272)B205 - 272