ソフトウェア 名称 バージョン 分類 REFMAC5.8.0405精密化 CrysalisProデータ削減 Aimlessデータスケーリング MOLREP位相決定
精密化 構造決定の手法 : 分子置換 / 解像度 : 1.7→26.613 Å / Cor.coef. Fo :Fc : 0.965 / Cor.coef. Fo :Fc free : 0.936 / SU B : 6.414 / SU ML : 0.089 / 交差検証法 : FREE R-VALUE / ESU R : 0.114 / ESU R Free : 0.101 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.2253 3419 5.068 % Rwork 0.1607 64037 - all 0.164 - - obs - 67456 99.867 %
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 BULK SOLVENT原子変位パラメータ Biso mean : 25.914 Å2 Baniso -1 Baniso -2 Baniso -3 1- 1.723 Å2 0.862 Å2 0 Å2 2- - 1.723 Å2 -0 Å2 3- - - -5.59 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.7→26.613 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4009 0 18 249 4276
拘束条件 大きな表を表示 (5 x 32) 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 0.012 4100 X-RAY DIFFRACTION r_bond_other_d0.001 0.016 3923 X-RAY DIFFRACTION r_angle_refined_deg1.992 1.649 5565 X-RAY DIFFRACTION r_angle_other_deg0.673 1.566 9015 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.645 5 528 X-RAY DIFFRACTION r_dihedral_angle_2_deg12.175 5 29 X-RAY DIFFRACTION r_dihedral_angle_3_deg15.077 10 677 X-RAY DIFFRACTION r_dihedral_angle_6_deg17.565 10 177 X-RAY DIFFRACTION r_chiral_restr0.097 0.2 646 X-RAY DIFFRACTION r_gen_planes_refined0.01 0.02 4861 X-RAY DIFFRACTION r_gen_planes_other0.002 0.02 927 X-RAY DIFFRACTION r_nbd_refined0.237 0.2 913 X-RAY DIFFRACTION r_symmetry_nbd_other0.204 0.2 3687 X-RAY DIFFRACTION r_nbtor_refined0.186 0.2 2059 X-RAY DIFFRACTION r_symmetry_nbtor_other0.086 0.2 2325 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.262 0.2 180 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_other0.02 0.2 1 X-RAY DIFFRACTION r_symmetry_nbd_refined0.299 0.2 14 X-RAY DIFFRACTION r_nbd_other0.301 0.2 44 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.442 0.2 10 X-RAY DIFFRACTION r_xyhbond_nbd_other0.057 0.2 2 X-RAY DIFFRACTION r_mcbond_it2.747 2.479 2106 X-RAY DIFFRACTION r_mcbond_other2.746 2.479 2106 X-RAY DIFFRACTION r_mcangle_it3.752 4.454 2630 X-RAY DIFFRACTION r_mcangle_other3.752 4.455 2631 X-RAY DIFFRACTION r_scbond_it3.189 2.968 1994 X-RAY DIFFRACTION r_scbond_other3.166 2.963 1991 X-RAY DIFFRACTION r_scangle_it4.317 5.271 2933 X-RAY DIFFRACTION r_scangle_other4.271 5.256 2928 X-RAY DIFFRACTION r_lrange_it5.641 26.924 4648 X-RAY DIFFRACTION r_lrange_other5.359 26.506 4606 X-RAY DIFFRACTION r_rigid_bond_restr6.237 3 8023
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 20
大きな表を表示 (11 x 20) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Rfactor all Num. reflection all Fsc free Fsc work % reflection obs (%)WRfactor Rwork 1.7-1.744 0.292 274 0.234 4667 0.237 4941 0.935 0.961 100 0.23 1.744-1.792 0.28 268 0.221 4575 0.224 4844 0.945 0.966 99.9794 0.215 1.792-1.843 0.275 215 0.203 4493 0.206 4709 0.949 0.973 99.9788 0.195 1.843-1.9 0.254 251 0.199 4315 0.202 4568 0.946 0.974 99.9562 0.189 1.9-1.962 0.256 230 0.181 4191 0.185 4423 0.946 0.978 99.9548 0.17 1.962-2.03 0.257 246 0.187 4019 0.191 4271 0.951 0.978 99.8595 0.174 2.03-2.106 0.23 218 0.173 3907 0.176 4127 0.944 0.979 99.9515 0.16 2.106-2.192 0.243 189 0.156 3798 0.16 3989 0.959 0.985 99.9499 0.145 2.192-2.288 0.223 140 0.15 3677 0.152 3823 0.965 0.986 99.8431 0.14 2.288-2.399 0.23 170 0.146 3459 0.15 3631 0.962 0.986 99.9449 0.136 2.399-2.528 0.225 162 0.135 3326 0.14 3496 0.972 0.988 99.7712 0.127 2.528-2.68 0.219 178 0.128 3120 0.132 3306 0.97 0.99 99.758 0.122 2.68-2.863 0.218 160 0.136 2922 0.14 3085 0.968 0.989 99.9028 0.131 2.863-3.089 0.243 142 0.14 2774 0.145 2922 0.963 0.988 99.7947 0.137 3.089-3.379 0.179 145 0.127 2503 0.13 2651 0.979 0.99 99.8868 0.127 3.379-3.771 0.185 125 0.15 2298 0.152 2430 0.978 0.987 99.7119 0.152 3.771-4.34 0.186 138 0.15 2006 0.152 2146 0.98 0.986 99.9068 0.157 4.34-5.28 0.208 74 0.159 1755 0.161 1831 0.978 0.986 99.8908 0.167 5.28-7.324 0.242 57 0.224 1395 0.225 1454 0.966 0.98 99.8624 0.234 7.324-26.613 0.248 37 0.159 836 0.162 875 0.976 0.984 99.7714 0.172
精密化 TLS T33 : 0.0601 Å2 / 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (24 x 2) 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 )Origin x (Å)Origin y (Å)Origin z (Å)1 0.0069 -0.0219 -0.0121 0.0788 0.0192 0.0719 0.0022 0.0013 -0.003 -0.0123 -0.0034 0.008 0.0073 -0.0075 0.0012 0.0035 -0.0004 -0.0015 0.0014 -0.0003 39.8739 19.7813 0.0387 2 0.0423 -0.0373 -0.0155 0.0445 0.0009 0.0652 -0.0055 -0.0034 -0.0036 0.0044 0.006 0.0067 0.0028 -0.0099 -0.0004 0.0007 0.0003 0.0005 0.0024 0.0004 35.8201 26.4366 32.7873
精密化 TLSグループ Selection : ALL