ソフトウェア 名称 バージョン 分類 StructureStudioデータ収集 PHASER位相決定 REFMAC5.5.0109精密化 HKL-2000データ削減 HKL-2000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 : 2.05→23.75 Å / Cor.coef. Fo :Fc : 0.944 / Cor.coef. Fo :Fc free : 0.931 / SU B : 12.605 / SU ML : 0.152 / 交差検証法 : THROUGHOUT / ESU R : 0.255 / ESU R Free : 0.206 / 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 0.26207 1017 5.2 % RANDOM Rwork 0.21945 - - - all 0.22165 19891 - - obs 0.22165 18692 93.97 % -
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 : 1.4 Å / 溶媒モデル : MASK原子変位パラメータ Biso mean : 36.527 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.13 Å2 0 Å2 0 Å2 2- - -0.27 Å2 0 Å2 3- - - 0.13 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.05→23.75 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2423 0 0 102 2525
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_d0.022 0.022 2493 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.838 1.961 3371 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg5.831 5 299 X-RAY DIFFRACTION r_dihedral_angle_2_deg36.064 25.078 128 X-RAY DIFFRACTION r_dihedral_angle_3_deg16.377 15 446 X-RAY DIFFRACTION r_dihedral_angle_4_deg18.539 15 9 X-RAY DIFFRACTION r_chiral_restr0.128 0.2 359 X-RAY DIFFRACTION r_gen_planes_refined0.009 0.021 1911 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_it0.967 1.5 1484 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it1.715 2 2410 X-RAY DIFFRACTION r_scbond_it3.067 3 1009 X-RAY DIFFRACTION r_scangle_it4.689 4.5 959 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 : 2.05→2.103 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.349 78 - Rwork 0.249 1388 - obs - - 97.21 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 7) 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 2.4327 -2.0605 0.7417 6.0677 -1.1158 5.0851 -0.1824 -0.1752 -0.2931 0.9568 -0.1382 0.8238 0.059 -0.4967 0.3206 0.2925 -0.0787 0.2598 0.1479 -0.04 0.2851 -10.5761 7.7524 -6.1997 2 1.1462 -0.9899 0.0069 3.0069 0.1432 1.1159 -0.049 -0.0394 -0.2005 0.3969 -0.172 0.3559 0.0436 0.0279 0.221 0.11 -0.0491 0.0668 0.112 -0.0045 0.1098 -1.5933 3.335 -15.3641 3 3.1555 2.507 -0.2519 4.7994 0.6513 2.8612 0.0459 -0.0911 -0.0929 0.2807 -0.1555 -0.4131 -0.0883 0.3441 0.1096 0.0393 -0.0231 -0.0508 0.1522 0.0932 0.1061 15.495 4.8513 -25.4225 4 4.9874 -0.318 0.5334 3.1258 -2.2442 3.2762 -0.2749 0.3116 0.1964 -0.6764 0.1207 0.0706 0.3672 -0.2596 0.1541 0.2633 -0.0279 -0.0804 0.1209 -0.0289 0.055 -3.08 0.607 -48.4872 5 1.4164 0.9922 -0.544 4.0083 0.9312 1.5997 0.1406 -0.1211 0.0584 0.2803 -0.1978 -0.1147 -0.003 0.108 0.0572 0.0714 -0.0136 -0.0405 0.1412 0.0718 0.1054 11.2383 5.4899 -24.541 6 1.9037 0.0295 -0.2407 6.0977 0.5453 2.1686 0.1271 0.1245 0.0677 -0.3105 -0.2256 -0.362 -0.1719 0.217 0.0986 0.049 -0.0262 0.0218 0.1788 0.0968 0.1117 16.7252 7.647 -34.6453 7 5.737 -3.0385 -0.536 3.5352 0.7272 2.1119 0.0854 0.1423 0.1003 -0.5458 -0.3553 0.0916 -0.1629 -0.0105 0.27 0.1662 0.034 -0.0412 0.0903 -0.0134 0.0875 1.3168 9.5216 -42.5375
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 - 23 2 X-RAY DIFFRACTION 2 A24 - 97 3 X-RAY DIFFRACTION 3 A98 - 144 4 X-RAY DIFFRACTION 4 A145 - 189 5 X-RAY DIFFRACTION 5 A190 - 225 6 X-RAY DIFFRACTION 6 A226 - 253 7 X-RAY DIFFRACTION 7 A254 - 296