ソフトウェア 名称 バージョン 分類 MxCuBEデータ収集 MOLREP位相決定 REFMAC5.6.0117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 : 2.6→45.41 Å / Cor.coef. Fo :Fc : 0.955 / Cor.coef. Fo :Fc free : 0.915 / SU B : 21.536 / SU ML : 0.225 / 交差検証法 : THROUGHOUT / ESU R Free : 0.32 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD / 詳細 : HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUTRfactor 反射数 %反射 Selection details Rfree 0.23736 2140 5 % RANDOM Rwork 0.16834 - - - obs 0.17177 40646 99.68 % -
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 : 36.623 Å2 Baniso -1 Baniso -2 Baniso -3 1- 5.75 Å2 0 Å2 0 Å2 2- - -2.73 Å2 0 Å2 3- - - -3.02 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.6→45.41 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 10024 0 103 365 10492
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_d0.017 0.02 10347 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg0.567 1.973 13909 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg3.779 5 1256 X-RAY DIFFRACTION r_dihedral_angle_2_deg27.046 24.404 470 X-RAY DIFFRACTION r_dihedral_angle_3_deg11.275 15 1864 X-RAY DIFFRACTION r_dihedral_angle_4_deg11.917 15 61 X-RAY DIFFRACTION r_chiral_restr0.033 0.2 1572 X-RAY DIFFRACTION r_gen_planes_refined0.001 0.021 7656 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_itX-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_itX-RAY DIFFRACTION r_scbond_itX-RAY DIFFRACTION r_scangle_itX-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 : 2.6→2.667 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.311 148 - Rwork 0.225 2726 - obs - - 99.48 %
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 0.5453 0.2553 0.0838 0.6156 0.0243 1.7512 0.044 -0.0062 -0.0081 0.068 -0.0591 -0.0517 -0.0439 -0.0217 0.0151 0.0269 -0.004 -0.0022 0.0083 0.0035 0.0384 -24.1006 -13.6168 26.3201 2 0.3475 -0.0256 -0.0748 0.7307 -0.0971 1.6745 0.006 0.0332 0.0086 -0.0194 -0.0092 -0.0377 0.0157 0.0208 0.0032 0.0177 -0.0139 -0.025 0.0216 0.0297 0.0496 -23.9827 -41.1858 60.112 3 0.218 0.0052 -0.2258 0.7212 0.0118 1.9859 0.0123 -0.001 0.055 -0.0736 -0.0103 -0.0628 -0.1172 0.0493 -0.002 0.0333 0.004 0.0149 0.0046 0.0105 0.0504 -15.8837 -15.5376 -11.9504 4 0.4768 0.042 0.2533 0.4663 -0.1047 2.04 -0.0139 -0.0061 0.0392 0.0489 0.0117 0.0254 -0.1811 0.0245 0.0022 0.0557 -0.0123 0.0024 0.0046 -0.0021 0.018 -22.1984 -33.5087 98.5896
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 - 314 2 X-RAY DIFFRACTION 1 A401 - 406 3 X-RAY DIFFRACTION 2 B1 - 314 4 X-RAY DIFFRACTION 2 B401 - 407 5 X-RAY DIFFRACTION 3 C1 - 314 6 X-RAY DIFFRACTION 3 C401 - 407 7 X-RAY DIFFRACTION 4 D1 - 314 8 X-RAY DIFFRACTION 4 D401 - 406