ソフトウェア 名称 バージョン 分類 REFMAC5.8.0267精密化 MOSFLMデータ削減 SCALAデータスケーリング PHENIX位相決定
精密化 構造決定の手法 : 分子置換 / 解像度 : 2.27→7.981 Å / Cor.coef. Fo :Fc : 0.956 / Cor.coef. Fo :Fc free : 0.942 / SU B : 14.274 / SU ML : 0.16 / 交差検証法 : FREE R-VALUE / ESU R : 0.339 / ESU R Free : 0.255 / 詳細 : Hydrogens have not been usedRfactor 反射数 %反射 Rfree 0.2751 392 7.267 % Rwork 0.2267 5002 - all 0.23 - - obs - 5394 95.757 %
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 : 86.024 Å2 Baniso -1 Baniso -2 Baniso -3 1- 5.301 Å2 -0 Å2 -0 Å2 2- - 2.596 Å2 0 Å2 3- - - -7.897 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.27→7.981 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 744 0 12 15 771
拘束条件 大きな表を表示 (5 x 18) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.008 0.012 758 X-RAY DIFFRACTION r_angle_refined_deg1.785 1.652 1009 X-RAY DIFFRACTION r_dihedral_angle_1_deg4.247 5 88 X-RAY DIFFRACTION r_dihedral_angle_2_deg37.127 25.208 48 X-RAY DIFFRACTION r_dihedral_angle_3_deg20.319 15 169 X-RAY DIFFRACTION r_dihedral_angle_4_deg18.121 15 5 X-RAY DIFFRACTION r_chiral_restr0.108 0.2 99 X-RAY DIFFRACTION r_gen_planes_refined0.008 0.02 541 X-RAY DIFFRACTION r_nbd_refined0.23 0.2 294 X-RAY DIFFRACTION r_nbtor_refined0.306 0.2 516 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.076 0.2 16 X-RAY DIFFRACTION r_symmetry_nbd_refined0.226 0.2 56 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.189 0.2 7 X-RAY DIFFRACTION r_mcbond_it6.261 6.169 355 X-RAY DIFFRACTION r_mcangle_it7.953 9.224 442 X-RAY DIFFRACTION r_scbond_it10.714 7.7 402 X-RAY DIFFRACTION r_scangle_it16.004 10.99 566 X-RAY DIFFRACTION r_lrange_it17.273 84.037 1070
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 (%)2.27-2.324 0.281 19 0.268 342 X-RAY DIFFRACTION 98.6339 2.324-2.382 0.286 19 0.245 347 X-RAY DIFFRACTION 98.1233 2.382-2.445 0.358 26 0.223 318 X-RAY DIFFRACTION 98.0057 2.445-2.513 0.298 35 0.239 321 X-RAY DIFFRACTION 99.4413 2.513-2.587 0.299 23 0.203 295 X-RAY DIFFRACTION 98.7578 2.587-2.668 0.259 23 0.191 306 X-RAY DIFFRACTION 98.503 2.668-2.757 0.155 23 0.208 294 X-RAY DIFFRACTION 98.1424 2.757-2.855 0.334 28 0.237 279 X-RAY DIFFRACTION 98.7138 2.855-2.965 0.308 26 0.265 270 X-RAY DIFFRACTION 98.9967 2.965-3.088 0.218 22 0.221 262 X-RAY DIFFRACTION 98.6111 3.088-3.229 0.267 17 0.23 251 X-RAY DIFFRACTION 98.893 3.229-3.39 0.174 18 0.216 247 X-RAY DIFFRACTION 98.1481 3.39-3.579 0.36 21 0.238 229 X-RAY DIFFRACTION 98.0392 3.579-3.803 0.211 12 0.208 221 X-RAY DIFFRACTION 98.3122 3.803-4.075 0.223 16 0.189 211 X-RAY DIFFRACTION 97.8448 4.075-4.415 0.208 13 0.192 196 X-RAY DIFFRACTION 98.5849 4.415-4.857 0.214 17 0.2 183 X-RAY DIFFRACTION 98.5222 4.857-5.466 0.28 12 0.251 158 X-RAY DIFFRACTION 97.7011 5.466-6.383 0.372 11 0.298 148 X-RAY DIFFRACTION 98.7578 6.383-7.981 0.996 11 0.3 124 X-RAY DIFFRACTION 98.5401
精密化 TLS 手法 : refined / Origin x : -15.2666 Å / Origin y : -8.1262 Å / Origin z : -23.6626 Å11 12 13 21 22 23 31 32 33 T 0.105 Å2 0.0044 Å2 -0.0004 Å2 - 0.1679 Å2 -0.0224 Å2 - - 0.1474 Å2 L 0.0556 °2 0.0076 °2 0.1946 °2 - 0.5027 °2 2.411 °2 - - 12.6897 °2 S -0.0696 Å ° 0.0226 Å ° 0.0001 Å ° 0.0446 Å ° -0.0943 Å ° 0.048 Å ° 0.1093 Å ° -0.0762 Å ° 0.1639 Å °
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 ALLA258 - 346 2 X-RAY DIFFRACTION 1 ALLA401 - 415 3 X-RAY DIFFRACTION 1 ALLA501