ソフトウェア 名称 バージョン 分類 REFMAC5.8.0258精密化 PDB_EXTRACT3.25 データ抽出 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 : 2.6→29.43 Å / Cor.coef. Fo :Fc : 0.957 / Cor.coef. Fo :Fc free : 0.931 / SU B : 25.216 / SU ML : 0.25 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.747 / ESU R Free : 0.299 詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDEDRfactor 反射数 %反射 Selection details Rfree 0.2374 1301 5 % RANDOM Rwork 0.1831 - - - obs 0.1859 24565 99.89 % -
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 : 1.2 Å原子変位パラメータ Biso max : 162.75 Å2 / Biso mean : 58.936 Å2 / Biso min : 31.31 Å2 Baniso -1 Baniso -2 Baniso -3 1- 1.21 Å2 0 Å2 0.63 Å2 2- - -6.3 Å2 0 Å2 3- - - 3 Å2
精密化ステップ サイクル : final / 解像度 : 2.6→29.43 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 5407 0 24 117 5548 Biso mean - - 81.41 50.17 - 残基数 - - - - 686
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.005 0.013 5531 X-RAY DIFFRACTION r_bond_other_d0.001 0.017 5193 X-RAY DIFFRACTION r_angle_refined_deg1.336 1.641 7461 X-RAY DIFFRACTION r_angle_other_deg0.358 1.574 12091 X-RAY DIFFRACTION r_dihedral_angle_1_deg2.078 5 685 X-RAY DIFFRACTION r_dihedral_angle_2_deg21.972 23.746 291 X-RAY DIFFRACTION r_dihedral_angle_3_deg8.257 15 967 X-RAY DIFFRACTION r_dihedral_angle_4_deg8.218 15 30 X-RAY DIFFRACTION r_chiral_restr0.058 0.2 716 X-RAY DIFFRACTION r_gen_planes_refined0.053 0.02 6141 X-RAY DIFFRACTION r_gen_planes_other0.05 0.02 1057
Refine LS restraints NCS Ens-ID : 1 / 数 : 10191 / Refine-ID : X-RAY DIFFRACTION / タイプ : interatomic distance / Rms dev position : 0.11 Å / Weight position : 0.05
LS精密化 シェル 解像度 : 2.6→2.667 Å / Rfactor Rfree error : 0 / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.334 91 - Rwork 0.313 1818 - all - 1909 - obs - - 99.95 %
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 1.9914 -0.4192 -0.5224 1.5393 -1.6212 2.2748 0.0193 0.0417 -0.0167 -0.0848 -0.0893 -0.0411 -0.0042 -0.0583 0.07 0.2458 0.1127 -0.1223 0.2439 -0.0276 0.1663 -25.6318 -4.3393 20.9176 2 4.8576 0.36 3.3627 4.2422 1.9966 3.8166 -0.3837 0.0318 0.2665 -0.4087 0.1633 0.5506 -0.2304 -0.2359 0.2204 0.1858 -0.0188 -0.1297 0.2699 0.083 0.2675 -46.4281 -5.408 -10.0914 3 3.3605 1.381 0.1538 6.6972 0.0221 3.6187 -0.0818 -0.0776 0.2662 0.3354 -0.0437 0.3999 -0.0349 -0.4497 0.1255 0.0304 -0.0007 0.0021 0.0905 -0.0042 0.0525 -45.6068 -7.0693 -3.6223 4 1.6417 0.7351 0.0841 3.3136 -1.3725 2.141 -0.0349 0.01 -0.0128 -0.1529 -0.0456 0.0404 -0.0742 -0.1169 0.0806 0.0224 0.026 -0.0145 0.0914 -0.018 0.0127 -35.1272 19.0455 -11.7779 5 1.6631 -0.7951 0.2331 2.592 -1.1113 4.0542 0.0169 0.0639 0.0829 0.3854 0.0191 0.242 -0.291 -0.1405 -0.036 0.1007 0.0238 0.0195 0.1041 -0.002 0.0728 -38.7898 21.1186 -4.1863 6 0.1107 -0.4035 -0.226 3.4506 -0.5162 2.8334 -0.1203 -0.0889 -0.0011 0.5484 0.1339 -0.0168 -0.0313 -0.0894 -0.0136 0.2734 0.0258 0.0062 0.2762 0.0384 0.1287 -36.1654 13.1922 4.1605 7 2.2431 2.8804 0.879 11.1216 -0.3311 1.051 0.0404 0.185 -0.0016 0.3187 0.1402 0.4062 -0.1432 -0.2334 -0.1806 0.0438 0.0736 0.0213 0.2929 0.0623 0.203 -53.6137 23.3625 -11.5178 8 1.3424 1.5204 -0.0935 2.5068 -1.8092 4.1685 0.0106 0.1014 0.2112 0.2933 -0.0219 0.2285 -0.6201 -0.1167 0.0112 0.3015 0.0577 -0.154 0.3413 -0.0527 0.2278 -27.9199 1.4541 26.1821 9 4.6224 -2.1664 -1.921 9.1045 0.2765 0.8485 -0.1606 0.0604 -0.1643 -0.0236 0.0881 0.107 0.0616 -0.0382 0.0725 0.0818 -0.0301 -0.0709 0.119 -0.0555 0.1617 -62.5556 4.3768 29.4639 10 4.3511 0.1768 -0.3424 7.4858 1.7708 4.2 0.1453 0.4904 -0.1757 -0.8989 -0.076 -0.3056 -0.2451 -0.3397 -0.0692 0.1192 0.0145 0.0306 0.1226 -0.0161 0.0191 -58.7313 5.7305 24.9461 11 4.1333 -1.7582 -0.2994 3.9015 -0.7605 4.7097 -0.1028 -0.0724 -0.3889 0.354 0.1649 0.4883 0.382 -0.6128 -0.0621 0.0816 -0.0512 0.0422 0.1584 0.0121 0.0706 -64.3023 -20.3282 35.9061 12 10.0428 3.8334 -0.2236 4.2882 -1.1298 1.0755 0.1789 -0.7863 -0.8784 0.2918 -0.2115 -0.1554 0.3393 0.1919 0.0326 0.3319 0.0698 0.0808 0.2066 0.032 0.1547 -51.0218 -28.2777 39.2744 13 3.1416 0.9536 -0.106 1.1631 0.7224 2.7104 -0.1285 0.1358 -0.2137 0.0976 0.0867 -0.0165 0.3415 0.0596 0.0417 0.0748 0.0311 -0.013 0.0508 -0.024 0.0642 -49.9149 -17.9246 29.3221 14 8.8819 -2.1818 -0.3099 3.2647 -1.4395 1.9936 -0.1169 0.4341 -0.0714 -0.449 0.2039 0.2764 0.4387 -0.6709 -0.087 0.1354 -0.087 -0.0893 0.3414 -0.0915 0.1395 -68.3617 -19.8125 19.0914
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 A50 - 107 2 X-RAY DIFFRACTION 2 A108 - 131 3 X-RAY DIFFRACTION 3 A132 - 194 4 X-RAY DIFFRACTION 4 A195 - 286 5 X-RAY DIFFRACTION 5 A287 - 335 6 X-RAY DIFFRACTION 6 A336 - 378 7 X-RAY DIFFRACTION 7 A379 - 394 8 X-RAY DIFFRACTION 8 B50 - 106 9 X-RAY DIFFRACTION 9 B107 - 131 10 X-RAY DIFFRACTION 10 B132 - 196 11 X-RAY DIFFRACTION 11 B197 - 273 12 X-RAY DIFFRACTION 12 B274 - 293 13 X-RAY DIFFRACTION 13 B294 - 362 14 X-RAY DIFFRACTION 14 B363 - 393