ソフトウェア 名称 バージョン 分類 REFMAC5.2.0005精密化 HKL-2000データ削減 SCALEPACKデータスケーリング HKL-3000位相決定 SHELXEモデル構築 SOLVE位相決定 RESOLVE位相決定 ARP/wARPモデル構築
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.26→50 Å / Cor.coef. Fo :Fc : 0.95 / Cor.coef. Fo :Fc free : 0.929 / SU B : 11.087 / SU ML : 0.146 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / ESU R : 0.24 / ESU R Free : 0.204 / 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 0.24086 1743 5 % RANDOM Rwork 0.19162 - - - obs 0.19416 33009 99.22 % - all - 33009 - -
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 : 54.275 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.51 Å2 0 Å2 0 Å2 2- - 0.77 Å2 0 Å2 3- - - -0.26 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.26→50 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4184 0 6 264 4454
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_d0.027 0.022 4297 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg2.082 1.942 5806 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg11.843 5 514 X-RAY DIFFRACTION r_dihedral_angle_2_deg40.062 24.554 224 X-RAY DIFFRACTION r_dihedral_angle_3_deg18.442 15 758 X-RAY DIFFRACTION r_dihedral_angle_4_deg19.549 15 24 X-RAY DIFFRACTION r_chiral_restr0.16 0.2 628 X-RAY DIFFRACTION r_gen_planes_refined0.009 0.02 3274 X-RAY DIFFRACTION r_gen_planes_otherX-RAY DIFFRACTION r_nbd_refined0.223 0.2 1872 X-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refined0.303 0.2 2831 X-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refined0.175 0.2 287 X-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refined0.146 0.2 19 X-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refined0.201 0.2 9 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_it1.142 1.5 2663 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it1.864 2 4141 X-RAY DIFFRACTION r_scbond_it3.147 3 1892 X-RAY DIFFRACTION r_scangle_it4.724 4.5 1663 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 : 2.26→2.319 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.274 113 - Rwork 0.219 2307 - obs - - 95.61 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 6) 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 3.057 -0.1587 -0.8005 4.4242 1.8927 11.6416 0.0437 -0.0882 0.4091 -0.6811 0.0231 0.0298 -1.0791 -0.1607 -0.0668 0.0062 0.0301 -0.029 -0.0273 -0.0215 -0.4059 14.897 51.139 -17.964 2 1.5888 -0.3851 0.0535 2.9311 -0.8189 2.0686 -0.0259 0.1442 -0.5521 -0.091 0.0836 -0.0185 0.2579 -0.2763 -0.0577 -0.3194 -0.0465 0.0164 -0.164 -0.0791 -0.2662 27.335 15.914 1.394 3 3.514 -0.1413 -0.3138 8.2711 -2.7411 7.864 0.6024 -0.2229 -0.0533 1.3704 0.3922 1.4499 -0.3147 -1.2131 -0.9947 0.0699 0.0991 0.3501 -0.0013 0.2907 -0.0274 15.731 12.935 22.909 4 8.679 -0.1388 -2.215 8.336 -0.7742 9.1595 -0.077 1.1019 -0.7146 -0.9758 0.015 1.0683 0.1368 -1.0277 0.062 -0.1557 -0.0137 -0.0862 0.3846 -0.2398 -0.2091 36.99 18.618 -19.384 5 1.9599 -0.6739 -0.7617 1.5316 0.7081 2.6575 0.0796 0.1767 0.1416 -0.0577 -0.1297 -0.0875 -0.2515 -0.1533 0.0502 -0.2561 0.0305 0.0027 -0.0882 -0.0273 -0.4381 18.082 45.17 5.602 6 4.3779 -0.2163 -1.2699 2.9609 1.4761 7.3879 -0.1173 -0.4285 -0.1733 0.5374 0.0145 -0.278 0.3959 0.8182 0.1029 -0.0826 0.0481 -0.0516 0.0488 0.0156 -0.4169 21.91 40.578 28.94
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 - 35 5 - 35 2 X-RAY DIFFRACTION 2 AA36 - 195 36 - 195 3 X-RAY DIFFRACTION 3 AA196 - 268 196 - 268 4 X-RAY DIFFRACTION 4 BB9 - 30 9 - 30 5 X-RAY DIFFRACTION 5 BB36 - 195 36 - 195 6 X-RAY DIFFRACTION 6 BB196 - 268 196 - 268