ソフトウェア 名称 バージョン 分類 SBC-Collectデータ収集 HKL-3000データ収集 HKL-3000位相決定 PHENIXモデル構築 PHENIX(phenix.refine: dev_1745)精密化 HKL-3000データ削減 HKL-3000データスケーリング PHENIX位相決定
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 3.001→45.584 Å / Isotropic thermal model : mixed / 交差検証法 : throughoout / σ(F) : 0 / 位相誤差 : 22.68 / 立体化学のターゲット値 : TWIN_LSQ_FRfactor 反射数 %反射 Selection details Rfree 0.224 731 5.06 % ramdom Rwork 0.186 - - - all 0.188 14446 - - obs 0.188 14446 98.11 % -
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 : 57.5 Å2 精密化ステップ サイクル : LAST / 解像度 : 3.001→45.584 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4391 0 20 6 4417
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.003 4462 X-RAY DIFFRACTION f_angle_d0.784 6051 X-RAY DIFFRACTION f_dihedral_angle_d14.977 1640 X-RAY DIFFRACTION f_chiral_restr0.028 707 X-RAY DIFFRACTION f_plane_restr0.004 805
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION
解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection obs % reflection obs (%)3.005-3.2365 0.243 143 0.2145 2611 2754 91 3.2365-3.5612 0.2573 140 0.1907 2724 2864 95 3.5612-4.0742 0.2378 135 0.1759 2728 2863 95 4.0742-5.1245 0.1733 156 0.158 2751 2907 94 5.1245-23.6214 0.2422 152 0.2019 2843 2995 92
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 14) 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 3.519 1.1856 1.2857 3.9777 0.5378 3.5245 0.2286 -0.8534 0.139 0.4709 -0.0751 -0.4176 0.2578 0.5432 -0.1261 0.3014 0.0684 0.0139 0.5528 0.0135 0.3153 -26.512 -30.2034 -45.5821 2 1.512 1.5011 -0.0277 1.7566 0.8133 2.416 0.2208 -0.3496 -0.1144 0.4811 -0.0269 -0.2962 0.3177 0.7363 -0.1211 0.3072 0.0839 -0.0539 0.6106 0.0081 0.4426 -20.6943 -30.1615 -47.5783 3 1.9707 -1.2912 -0.1862 2.4561 1.0929 1.2698 0.0469 0.1952 0.2731 -0.1134 -0.0175 -0.2948 -0.2715 0.4637 -0.0206 0.2352 -0.0669 0.0472 0.3872 0.0594 0.3685 -26.3871 -17.0207 -65.4255 4 2.5266 0.3063 0.0435 0.8857 0.4379 1.995 -0.0778 -0.8006 0.3312 0.2951 0.4126 -0.5811 -0.2091 0.6228 -0.3117 0.2948 0.0939 -0.0035 0.7662 -0.1336 0.5947 -7.6975 -25.0318 -57.4001 5 4.2063 -0.9039 1.6901 0.3939 -0.3481 0.3019 0.1917 -0.0137 0.0399 -0.1345 -0.019 -0.7148 0.0721 0.2518 0.0191 0.3762 0.0358 0.0485 0.7573 -0.0894 0.3907 1.5084 -25.2989 -62.4484 6 2.474 -0.3224 -0.3067 -0.0193 0.9285 0.8988 0.1725 -0.0021 0.0507 -0.2053 -0.1737 -0.4054 -0.1683 0.1806 -0.0152 0.4676 -0.0283 -0.0101 0.2697 0.0879 0.4308 -32.065 -14.9237 -61.2688 7 2.6443 -0.01 -1.0447 4.0411 -2.3502 7.5085 -0.6747 -0.1971 0.411 0.6492 -0.431 -0.7796 -0.772 -0.8612 0.4792 0.4151 -0.0681 0.048 0.2519 -0.0027 0.3643 -36.9484 -16.0493 -57.6059 8 1.8442 2.2296 -1.8645 2.7688 -1.5206 4.6992 0.0259 -0.6191 -0.4637 -0.4923 -0.0434 -0.1792 -0.0232 1.0466 0.0288 0.3499 -0.0703 0.0043 0.2481 0.0311 0.457 -39.7225 -10.0876 -22.8625 9 6.1878 -2.0342 -3.0012 1.2519 1.8975 2.8023 -0.0446 0.8305 0.4406 -0.6748 0.7044 -0.7246 -0.3852 0.4617 -0.0723 0.7484 -0.1457 -0.0008 0.696 -0.0743 0.3395 -38.4253 -5.9535 -33.8642 10 2.701 1.2052 -1.5064 0.9435 0.9037 1.9244 0.1674 -0.08 0.5519 -0.4775 0.134 -0.0256 -0.7145 0.4231 -0.1775 0.7463 -0.1573 0.0367 0.4214 -0.0005 0.3258 -36.5957 -2.9561 -26.1812 11 0.3749 0.573 0.2642 2.3868 -0.1817 1.0333 -0.069 -0.0488 0.0924 0.2508 0.1675 -0.181 -0.3597 0.2375 -0.1759 0.3196 -0.0546 0.003 0.3844 -0.0191 0.3844 -27.0242 -6.8496 -11.4795 12 3.055 2.7241 -0.4925 2.7459 0.6834 4.0529 -0.5666 0.2932 -0.1055 -1.8414 0.9166 -0.6164 0.05 0.0452 -0.043 0.595 -0.1489 0.0543 0.3593 -0.0721 0.4629 -28.578 1.0133 -15.6465 13 0.9588 1.6396 0.1425 2.36 1.2366 0.5376 0.0799 0.2075 0.0726 -0.0051 0.1502 -0.1017 -0.2813 0.2115 -0.2184 0.3949 -0.0523 0.0037 0.4489 0.0319 0.3146 -25.8863 -7.3624 -11.6698 14 2.9919 0.5712 1.785 3.6494 0.3841 3.7663 -0.2356 0.2373 -0.1727 0.3662 0.3033 0.6913 -0.4033 0.6387 0.1559 0.3496 0.0744 0.0603 0.294 -0.0419 0.3829 -31.1496 -23.9332 -16.112
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 5 through 43 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 44 through 100 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 101 through 155 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 156 through 208 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 209 through 234 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 235 through 282 )7 X-RAY DIFFRACTION 7 chain 'A' and (resid 283 through 300 )8 X-RAY DIFFRACTION 8 chain 'B' and (resid 5 through 26 )9 X-RAY DIFFRACTION 9 chain 'B' and (resid 27 through 43 )10 X-RAY DIFFRACTION 10 chain 'B' and (resid 44 through 100 )11 X-RAY DIFFRACTION 11 chain 'B' and (resid 101 through 176 )12 X-RAY DIFFRACTION 12 chain 'B' and (resid 177 through 200 )13 X-RAY DIFFRACTION 13 chain 'B' and (resid 201 through 281 )14 X-RAY DIFFRACTION 14 chain 'B' and (resid 282 through 301 )