ソフトウェア 名称 バージョン 分類 HKL-2000データ収集 PHASER位相決定 REFMAC5.5.0109精密化 HKL-2000データ削減 HKL-2000データスケーリング
精密化 構造決定の手法 : 分子置換 / 解像度 : 1.8→33.99 Å / Cor.coef. Fo :Fc : 0.962 / Cor.coef. Fo :Fc free : 0.938 / SU B : 6.41 / SU ML : 0.093 / 交差検証法 : THROUGHOUT / ESU R : 0.136 / ESU R Free : 0.139 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD / 詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor 反射数 %反射 Selection details Rfree 0.24208 2900 5.1 % RANDOM Rwork 0.18544 - - - all 0.18828 54791 - - obs 0.18828 54440 99.36 % -
溶媒の処理 イオンプローブ半径 : 0.8 Å / 減衰半径 : 0.8 Å / VDWプローブ半径 : 1.4 Å / 溶媒モデル : MASK原子変位パラメータ Biso mean : 33.11 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.06 Å2 0 Å2 -0.24 Å2 2- - -0.25 Å2 0 Å2 3- - - 0.23 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.8→33.99 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4857 0 66 340 5263
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.023 0.022 5114 X-RAY DIFFRACTION r_angle_refined_deg1.889 1.98 6938 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.83 5 620 X-RAY DIFFRACTION r_dihedral_angle_2_deg34.494 25.097 257 X-RAY DIFFRACTION r_dihedral_angle_3_deg14.826 15 903 X-RAY DIFFRACTION r_dihedral_angle_4_deg19.372 15 18 X-RAY DIFFRACTION r_chiral_restr0.141 0.2 759 X-RAY DIFFRACTION r_gen_planes_refined0.011 0.021 3878 X-RAY DIFFRACTION r_mcbond_it1.193 1.5 3015 X-RAY DIFFRACTION r_mcangle_it2.014 2 4903 X-RAY DIFFRACTION r_scbond_it3.354 3 2099 X-RAY DIFFRACTION r_scangle_it5.076 4.5 2022
LS精密化 シェル 解像度 : 1.8→1.847 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.305 187 - Rwork 0.222 4018 - obs - - 99.67 %
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 6.3874 -0.685 -2.714 8.6814 1.4282 3.559 -0.0558 0.325 0.1048 -0.8011 0.0957 1.1307 0.3046 -0.3171 -0.04 0.1929 -0.0899 -0.135 0.1433 0.0414 0.163 -18.907 8.519 -23.782 2 1.0883 -0.5859 0.4997 1.7798 -0.541 1.0117 0.0298 -0.0105 -0.0238 -0.1604 -0.032 0.2124 0.1904 0.0826 0.0022 0.1608 -0.0142 0.0481 0.1207 0.0163 0.0854 -8.589 11.557 -15.412 3 0.9477 -0.4273 0.2903 1.6749 -0.6184 1.46 -0.0063 -0.1048 -0.0446 -0.0268 -0.0077 -0.165 0.0056 0.0102 0.014 0.1014 0.0192 0.0586 0.1289 0.0177 0.076 0.975 8.653 1.612 4 1.0718 -0.4379 -0.3068 2.8252 0.3833 0.2977 0.0021 -0.0267 0.0335 0.0864 0.0199 -0.4059 -0.0382 -0.0484 -0.0219 0.161 -0.0465 0.0503 0.117 -0.0028 0.1397 -0.633 39.783 0.185 5 1.1482 0.6733 0.1741 3.0548 -0.156 0.662 0.0031 0.0152 0.0444 -0.0168 0.0435 0.0316 -0.0056 -0.0681 -0.0467 0.1169 0.0099 0.0561 0.1314 0.0205 0.0751 -1.695 11.581 -1.805 6 2.4262 -0.3205 0.1456 2.9203 -0.6281 1.2365 -0.0655 -0.2285 0.1971 0.2757 0.0492 -0.1628 -0.1075 -0.0808 0.0163 0.1635 0.0187 0.0084 0.1385 -0.0041 0.0534 1.124 15.498 8.578 7 1.7469 -1.7066 0.9516 4.2493 -1.5529 0.8509 -0.0751 -0.01 0.0087 0.3366 0.1914 0.246 -0.0985 -0.0396 -0.1163 0.1382 -0.0106 0.0708 0.1124 0.0118 0.1124 -6.879 30.222 3.053 8 3.2421 0.0962 0.8003 2.2473 0.7417 1.5978 0.0343 -0.1738 0.0169 0.0437 -0.0544 0.1784 -0.0628 -0.1322 0.0201 0.0865 0.0067 0.0309 0.1886 -0.0087 0.0783 -16.562 46.936 -20.531 9 1.5947 -0.0736 -0.3264 0.9004 0.0333 0.514 0.0743 0.0192 -0.0162 0.0126 -0.0044 -0.0201 0.0099 0.0559 -0.0699 0.0939 0.0031 -0.0016 0.1764 -0.0122 0.0676 -4.672 42.656 -24.933 10 0.7468 -0.3668 0.4184 2.5032 -0.6187 2.189 0.0002 0.0389 -0.0093 -0.1876 -0.0482 -0.3046 -0.0798 -0.0832 0.0479 0.0752 -0.0219 0.0646 0.1794 -0.0048 0.0734 10.568 43.822 -37.766 11 2.7781 1.311 0.1843 2.5573 0.8434 0.6856 0.0799 0.0171 -0.1839 0.0676 -0.0014 -0.3433 -0.0664 -0.0438 -0.0785 0.1078 -0.0194 -0.0279 0.1376 -0.0005 0.1178 4.417 13.261 -38.14 12 0.7398 -0.2737 0.0761 3.4339 -0.304 0.8404 -0.0105 0.2429 -0.1364 -0.1029 -0.0213 -0.0917 -0.0226 -0.1536 0.0318 0.0748 -0.0152 0.0372 0.1966 -0.0308 0.0874 6.326 41.583 -35.693 13 3.851 0.4389 0.6003 3.0288 -0.1231 2.1289 0.1018 0.4084 -0.4375 -0.5259 -0.1045 -0.4242 0.1426 -0.0492 0.0028 0.173 -0.0033 0.1143 0.2209 -0.0785 0.146 11.983 37.178 -44.394 14 3.4791 2.1578 0.3096 3.3325 0.6512 0.1867 -0.201 0.2207 -0.0476 -0.4022 0.2332 -0.1213 -0.0993 0.0365 -0.0322 0.1957 0.0245 0.024 0.1516 -0.0078 0.0141 0.686 23.165 -42.541
精密化 TLSグループ ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A1 - 23 2 X-RAY DIFFRACTION 2 A24 - 97 3 X-RAY DIFFRACTION 3 A98 - 144 4 X-RAY DIFFRACTION 4 A145 - 189 5 X-RAY DIFFRACTION 5 A190 - 225 6 X-RAY DIFFRACTION 6 A226 - 253 7 X-RAY DIFFRACTION 7 A254 - 298 8 X-RAY DIFFRACTION 8 B1 - 23 9 X-RAY DIFFRACTION 9 B24 - 97 10 X-RAY DIFFRACTION 10 B98 - 144 11 X-RAY DIFFRACTION 11 B145 - 189 12 X-RAY DIFFRACTION 12 B190 - 225 13 X-RAY DIFFRACTION 13 B226 - 253 14 X-RAY DIFFRACTION 14 B254 - 298