ソフトウェア 名称 バージョン 分類 REFMAC5.8.0258精密化 HKL-2000データ削減 HKL-2000データスケーリング MOLREP位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 1F8Q解像度 : 1.35→24.509 Å / Cor.coef. Fo :Fc : 0.95 / Cor.coef. Fo :Fc free : 0.936 / SU B : 3.081 / SU ML : 0.061 / 交差検証法 : FREE R-VALUE / ESU R : 0.071 / ESU R Free : 0.074 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.2511 2591 4.94 % Rwork 0.2179 - - all 0.219 - - obs - 52449 95.664 %
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原子変位パラメータ Biso mean : 25.379 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.566 Å2 -0.283 Å2 -0 Å2 2- - -0.566 Å2 0 Å2 3- - - 1.838 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.35→24.509 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1924 0 41 238 2203
拘束条件 大きな表を表示 (5 x 30) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.009 0.013 2020 X-RAY DIFFRACTION r_bond_other_d0.001 0.017 1890 X-RAY DIFFRACTION r_angle_refined_deg1.647 1.677 2755 X-RAY DIFFRACTION r_angle_other_deg1.436 1.584 4372 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.944 5 248 X-RAY DIFFRACTION r_dihedral_angle_2_deg31.94 21.442 104 X-RAY DIFFRACTION r_dihedral_angle_3_deg14.948 15 335 X-RAY DIFFRACTION r_dihedral_angle_4_deg24.197 15 16 X-RAY DIFFRACTION r_chiral_restr0.075 0.2 276 X-RAY DIFFRACTION r_gen_planes_refined0.008 0.02 2243 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 428 X-RAY DIFFRACTION r_nbd_refined0.205 0.2 406 X-RAY DIFFRACTION r_symmetry_nbd_other0.177 0.2 1773 X-RAY DIFFRACTION r_nbtor_refined0.17 0.2 1005 X-RAY DIFFRACTION r_symmetry_nbtor_other0.08 0.2 913 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.126 0.2 163 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_other0.041 0.2 1 X-RAY DIFFRACTION r_symmetry_nbd_refined0.236 0.2 14 X-RAY DIFFRACTION r_nbd_other0.24 0.2 60 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.113 0.2 10 X-RAY DIFFRACTION r_mcbond_it1.061 1.865 989 X-RAY DIFFRACTION r_mcbond_other1.056 1.863 988 X-RAY DIFFRACTION r_mcangle_it1.614 2.794 1238 X-RAY DIFFRACTION r_mcangle_other1.614 2.796 1239 X-RAY DIFFRACTION r_scbond_it1.603 2.124 1031 X-RAY DIFFRACTION r_scbond_other1.602 2.127 1032 X-RAY DIFFRACTION r_scangle_it2.543 3.113 1517 X-RAY DIFFRACTION r_scangle_other2.543 3.116 1518 X-RAY DIFFRACTION r_lrange_it4.815 23.865 2342 X-RAY DIFFRACTION r_lrange_other4.815 23.87 2343
LS精密化 シェル 大きな表を表示 (7 x 20) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.35-1.384 0.332 203 0.332 3816 X-RAY DIFFRACTION 99.7766 1.384-1.422 0.284 220 3716 X-RAY DIFFRACTION 99.9746 1.422-1.463 0.309 163 0.283 3713 X-RAY DIFFRACTION 100 1.463-1.509 0.308 187 0.275 3529 X-RAY DIFFRACTION 99.9193 1.509-1.558 0.247 177 0.242 3454 X-RAY DIFFRACTION 99.9174 1.558-1.613 0.248 163 0.231 3302 X-RAY DIFFRACTION 99.8847 1.613-1.673 0.273 168 0.225 3226 X-RAY DIFFRACTION 99.8529 1.673-1.742 0.282 175 0.223 3062 X-RAY DIFFRACTION 99.692 1.742-1.819 0.261 170 0.219 2953 X-RAY DIFFRACTION 99.522 1.819-1.908 0.261 144 0.211 2798 X-RAY DIFFRACTION 98.924 1.908-2.011 0.249 132 0.207 2619 X-RAY DIFFRACTION 97.7959 2.011-2.133 0.214 118 0.209 2501 X-RAY DIFFRACTION 97.6874 2.133-2.28 0.23 122 0.196 2298 X-RAY DIFFRACTION 96.0699 2.28-2.462 0.208 117 0.196 2138 X-RAY DIFFRACTION 95.8758 2.462-2.697 0.225 83 0.189 1979 X-RAY DIFFRACTION 95.6401 2.697-3.015 0.259 85 0.207 1681 X-RAY DIFFRACTION 90.7036 3.015-3.48 0.243 76 0.215 1374 X-RAY DIFFRACTION 84.1067 3.48-4.259 0.262 43 0.21 890 X-RAY DIFFRACTION 64.1678 4.259-6.01 0.293 30 0.25 575 X-RAY DIFFRACTION 54.0661 6.01-10 0.344 15 234 X-RAY DIFFRACTION 39.9679
精密化 TLS 手法 : refined / Origin x : -0.7554 Å / Origin y : -23.9883 Å / Origin z : 0.0407 Å11 12 13 21 22 23 31 32 33 T 0.0215 Å2 -0.0094 Å2 -0.0142 Å2 - 0.0243 Å2 0.0001 Å2 - - 0.0546 Å2 L 1.4131 °2 -0.4716 °2 -0.2095 °2 - 1.1112 °2 0.5694 °2 - - 0.2953 °2 S -0.1278 Å ° 0.0277 Å ° -0.0298 Å ° 0.0006 Å ° 0.1349 Å ° 0.0212 Å ° 0.0008 Å ° 0.0744 Å ° -0.007 Å °
精密化 TLSグループ Selection : ALL