ソフトウェア 名称 バージョン 分類 REFMAC5.2.0005精密化 ADSCQuantumデータ収集 XDSデータ削減 XSCALEデータスケーリング SOLVE位相決定
精密化 構造決定の手法 : RIPAS / 解像度 : 2.2→19.47 Å / Cor.coef. Fo :Fc : 0.937 / Cor.coef. Fo :Fc free : 0.916 / SU B : 16.48 / SU ML : 0.212 / 交差検証法 : THROUGHOUT / ESU R : 0.44 / ESU R Free : 0.258 / 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 0.2626 2132 9.9 % RANDOM Rwork 0.22976 - - - obs 0.23298 19306 99.06 % -
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 / 溶媒モデル : MASK原子変位パラメータ Biso mean : 47.294 Å2 Baniso -1 Baniso -2 Baniso -3 1- 2.92 Å2 0 Å2 0 Å2 2- - -3.28 Å2 0 Å2 3- - - 0.36 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.2→19.47 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3234 0 0 322 3556
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_d0.041 0.022 3304 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg3.189 1.946 4465 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg9.466 5 392 X-RAY DIFFRACTION r_dihedral_angle_2_deg42.831 23.772 167 X-RAY DIFFRACTION r_dihedral_angle_3_deg23.001 15 604 X-RAY DIFFRACTION r_dihedral_angle_4_deg25.852 15 26 X-RAY DIFFRACTION r_chiral_restr0.202 0.2 498 X-RAY DIFFRACTION r_gen_planes_refined0.014 0.02 2480 X-RAY DIFFRACTION r_gen_planes_otherX-RAY DIFFRACTION r_nbd_refined0.306 0.2 1917 X-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refined0.339 0.2 2289 X-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refined0.265 0.2 187 X-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refined0.397 0.2 113 X-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refined0.355 0.2 10 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_it0.735 1.5 1963 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it1 2 3178 X-RAY DIFFRACTION r_scbond_it2.519 3 1341 X-RAY DIFFRACTION r_scangle_it3.019 4.5 1287 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 : 2.2→2.257 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.389 180 - Rwork 0.306 1354 - obs - - 98.65 %
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 14.3239 9.4984 5.476 14.18 7.3474 9.4788 -0.8763 0.4564 -0.6614 -1.4291 0.8302 -0.763 -0.7612 0.8569 0.0461 -0.2252 -0.1196 0.0422 -0.0835 0.0502 -0.264 29.3183 23.8368 19.0001 2 2.798 0.1455 1.5771 4.0358 2.6059 6.2548 -0.071 -0.0184 0.1176 0.4299 -0.1707 0.3307 -0.1019 -0.5806 0.2417 -0.3194 -0.0141 0.0206 -0.2178 0.0293 -0.1963 26.9217 32.3794 44.2525 3 6.3268 -0.2283 -2.5278 8.5583 -3.2547 9.5816 -0.1655 0.403 0.1152 -0.4632 0.2045 -0.0464 0.9281 -0.6072 -0.039 -0.3537 -0.0181 0.0435 -0.0971 0.0758 -0.2655 36.9897 59.9656 19.8877 4 1.0635 -0.1086 0.1856 4.1804 -2.8637 6.6797 -0.0305 0.0328 0.0236 0.3818 -0.027 -0.1432 0.0644 0.0928 0.0575 -0.2369 -0.0039 0.0568 -0.2942 -0.0323 -0.158 37.4868 50.6217 45.5382
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 AA5 - 59 5 - 59 2 X-RAY DIFFRACTION 2 AA60 - 201 60 - 201 3 X-RAY DIFFRACTION 3 BB5 - 59 5 - 59 4 X-RAY DIFFRACTION 4 BB60 - 201 60 - 201