ソフトウェア 名称 バージョン 分類 REFMAC5.5.0110精密化 XDSデータ削減 XSCALE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 : 2.53→19.64 Å / Cor.coef. Fo :Fc : 0.932 / Cor.coef. Fo :Fc free : 0.892 / SU B : 27.422 / SU ML : 0.273 / 交差検証法 : THROUGHOUT / ESU R Free : 0.316 / 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 0.2652 234 2 % RANDOM Rwork 0.21623 - - - obs 0.21722 11428 100 % -
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 : 11.942 Å2 Baniso -1 Baniso -2 Baniso -3 1- 6.44 Å2 -0 Å2 -0 Å2 2- - -4.23 Å2 0 Å2 3- - - -2.22 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.53→19.64 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2456 0 6 43 2505
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_d0.006 0.022 2502 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.023 1.993 3400 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg5.169 5 315 X-RAY DIFFRACTION r_dihedral_angle_2_deg35.54 26.538 104 X-RAY DIFFRACTION r_dihedral_angle_3_deg14.514 15 453 X-RAY DIFFRACTION r_dihedral_angle_4_deg6.224 15 6 X-RAY DIFFRACTION r_chiral_restr0.065 0.2 399 X-RAY DIFFRACTION r_gen_planes_refined0.003 0.021 1842 X-RAY DIFFRACTION r_gen_planes_otherX-RAY DIFFRACTION r_nbd_refinedX-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refinedX-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refinedX-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refinedX-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refinedX-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_symmetry_metal_ion_refinedX-RAY DIFFRACTION r_symmetry_metal_ion_otherX-RAY DIFFRACTION r_mcbond_it0.385 3 1593 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it0.673 3 2566 X-RAY DIFFRACTION r_scbond_it0.594 4 909 X-RAY DIFFRACTION r_scangle_it0.889 4 834 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 : 2.529→2.594 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.294 16 - Rwork 0.259 771 - obs - - 100 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 4) 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 2.4925 -0.3044 1.205 4.941 0.7406 6.5746 -0.0058 0.1097 -0.2647 -0.3607 -0.0184 -0.1393 0.2823 0.0382 0.0242 0.1192 0.0196 0.0349 0.1285 -0.0101 0.1453 -0.6053 -2.7291 -24.0716 2 2.8178 1.7331 1.4716 5.0503 -0.211 6.7853 0.1236 -0.1769 -0.0255 0.6386 -0.0673 -0.2527 -0.1593 0.0949 -0.0563 0.2048 0.0098 -0.0457 0.1512 -0.0083 0.2212 7.6996 2.3349 5.2258 3 1.5112 -1.3175 1.891 1.2515 -2.057 4.8387 -0.1106 0.0801 -0.1934 0.1205 -0.0591 -0.0044 0.1522 -0.2674 0.1697 0.5387 -0.0743 -0.0732 0.2405 -0.1177 0.5313 2.4155 -1.7892 -20.4311 4 0.4434 0.9476 0.8344 2.3547 0.6619 5.5886 0.0709 -0.0211 -0.0307 0.0535 -0.0558 -0.1021 0.1848 -0.0743 -0.0151 0.0346 0.0571 0.0263 0.1533 0.0029 0.242 2.8312 -0.2258 -13.603
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 A18 - 178 2 X-RAY DIFFRACTION 2 B23 - 178 3 X-RAY DIFFRACTION 3 A1 - 6 4 X-RAY DIFFRACTION 4 A - B 1 - 195