ソフトウェア 名称 バージョン 分類 REFMAC5.1.24精密化 MAR345データ収集 SCALEPACKデータスケーリング SOLVE位相決定
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.09→25 Å / Cor.coef. Fo :Fc : 0.921 / Cor.coef. Fo :Fc free : 0.861 / SU B : 7.28 / SU ML : 0.192 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.335 / ESU R Free : 0.255 / 立体化学のターゲット値 : MAXIMUM LIKELIHOODRfactor 反射数 %反射 Selection details Rfree 0.27655 2117 8.6 % RANDOM Rwork 0.21015 - - - all 0.21609 26115 - - obs 0.21609 22639 87.14 % -
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 : BABINET MODEL WITH MASK原子変位パラメータ Biso mean : 11.771 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.52 Å2 0.72 Å2 -0.41 Å2 2- - -0.03 Å2 -1.07 Å2 3- - - 0.19 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.09→25 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3575 0 0 151 3726
拘束条件 大きな表を表示 (5 x 33) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.014 0.022 3586 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.474 1.976 4806 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg6.197 5 468 X-RAY DIFFRACTION r_dihedral_angle_2_degX-RAY DIFFRACTION r_dihedral_angle_3_degX-RAY DIFFRACTION r_dihedral_angle_4_degX-RAY DIFFRACTION r_chiral_restr0.091 0.2 590 X-RAY DIFFRACTION r_gen_planes_refined0.005 0.02 2522 X-RAY DIFFRACTION r_gen_planes_otherX-RAY DIFFRACTION r_nbd_refined0.225 0.2 1755 X-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refinedX-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refined0.212 0.2 229 X-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refined0.199 0.2 51 X-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refined0.238 0.2 15 X-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_symmetry_metal_ion_refinedX-RAY DIFFRACTION r_symmetry_metal_ion_otherX-RAY DIFFRACTION r_mcbond_it0.712 1.5 2320 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it1.343 2 3737 X-RAY DIFFRACTION r_scbond_it2.381 3 1266 X-RAY DIFFRACTION r_scangle_it3.951 4.5 1069 X-RAY DIFFRACTION r_rigid_bond_restrX-RAY DIFFRACTION r_sphericity_freeX-RAY DIFFRACTION r_sphericity_bonded
LS精密化 シェル 解像度 : 2.09→2.148 Å / Total num. of bins used : 20 / Rfactor 反射数 Rfree 0.301 80 Rwork 0.239 1168
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 5) 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 3.0573 1.0471 -0.8225 4.8667 -0.69 3.0997 -0.094 0.07 -0.2396 0.0348 0.0946 0.1587 0.2085 -0.1787 -0.0007 0.0929 0.0197 -0.006 0.0579 -0.0197 0.0361 14.2096 29.9515 -0.8951 2 8.8699 -1.6 -1.9608 4.7858 0.3378 4.8199 0.0116 -0.3411 -0.3116 0.3563 -0.042 0.009 0.0927 -0.0845 0.0304 0.0917 -0.0019 -0.0271 0.0001 -0.0016 0.0501 17.4917 25.4596 11.7104 3 7.2324 -3.686 -1.1863 4.4521 0.7916 2.9529 -0.0071 -0.3754 -0.0547 0.4663 0.0672 0.0779 0.1236 -0.162 -0.0601 0.1659 -0.0529 0.0183 0.0968 0.0127 0.0517 13.2854 39.1401 23.8983 4 7.0662 -1.0387 2.9995 2.5389 -0.217 4.2295 -0.1065 0.0281 0.2805 -0.0528 -0.0501 0.2713 -0.3623 -0.2279 0.1566 0.0825 0.0213 0.0021 0.0258 -0.0035 0.084 12.4119 53.7304 14.19 5 2.9032 2.7558 1.3619 4.7216 1.9259 3.1805 -0.164 0.1862 0.0398 -0.163 0.0865 0.1059 -0.0734 -0.2055 0.0776 0.0757 0.0083 0.0115 0.0752 0.0303 0.0394 16.2687 47.1956 -2.1929
精密化 TLSグループ ID Refine-ID Refine TLS-ID Auth asym-ID Label asym-ID Auth seq-ID Label seq-ID 1 X-RAY DIFFRACTION 1 AA1 - 103 1 - 103 2 X-RAY DIFFRACTION 2 BB1 - 103 1 - 103 3 X-RAY DIFFRACTION 3 CC1 - 103 1 - 103 4 X-RAY DIFFRACTION 4 DD1 - 103 1 - 103 5 X-RAY DIFFRACTION 5 EE1 - 103 1 - 103