ソフトウェア 名称 バージョン 分類 REFMAC5.3.0012精密化 Blu-Iceデータ収集 MOSFLMデータ削減 CCP4(SCALA)データスケーリング PHASER位相決定
精密化 構造決定の手法 : 分子置換 / 解像度 : 2.6→31.34 Å / Cor.coef. Fo :Fc : 0.951 / Cor.coef. Fo :Fc free : 0.936 / SU B : 26.55 / SU ML : 0.25 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / σ(F) : 0 / σ(I) : 0 / ESU R : 0.442 / ESU R Free : 0.273 / 立体化学のターゲット値 : MAXIMUM LIKELIHOODRfactor 反射数 %反射 Selection details Rfree 0.23776 1949 10.2 % RANDOM Rwork 0.20291 - - - obs 0.2065 17100 99.42 % -
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 : BABINET MODEL WITH MASK原子変位パラメータ Biso mean : 75.023 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.64 Å2 0 Å2 0.22 Å2 2- - 0.5 Å2 0 Å2 3- - - 0.25 Å2
Refine analyze Luzzati coordinate error free : 0.274 Å / Luzzati sigma a free : 0.252 Å精密化ステップ サイクル : LAST / 解像度 : 2.6→31.34 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 0 3054 7 26 3087
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_d0.01 0.021 3426 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.976 3 5340 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_degX-RAY DIFFRACTION r_dihedral_angle_2_degX-RAY DIFFRACTION r_dihedral_angle_3_degX-RAY DIFFRACTION r_dihedral_angle_4_degX-RAY DIFFRACTION r_chiral_restr0.085 0.2 710 X-RAY DIFFRACTION r_gen_planes_refined0.007 0.02 1492 X-RAY DIFFRACTION r_gen_planes_otherX-RAY DIFFRACTION r_nbd_refined0.199 0.2 1315 X-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refined0.285 0.2 2131 X-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refined0.149 0.2 103 X-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refined0.155 0.2 46 X-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refined0.144 0.2 5 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_itX-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_itX-RAY DIFFRACTION r_scbond_it1.12 3 4916 X-RAY DIFFRACTION r_scangle_it1.898 4.5 5340 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 : 2.6→2.667 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.414 163 - Rwork 0.419 1261 - obs - 1261 99.86 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 4) 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 0.1727 0.1593 -0.1917 1.0111 1.1576 2.2735 0.0513 -0.1033 0.0523 0.0362 0.1242 -0.3473 0.0552 0.6578 -0.1755 -0.1839 -0.0162 -0.1178 -0.0137 -0.0719 0.0216 -11.6988 -18.7686 -14.685 2 17.3733 0.5396 -5.6512 4.3371 3.4154 4.8229 -0.2998 -2.0486 0.1093 0.6816 0.2945 0.8794 0.1416 0.8308 0.0053 0.0527 -0.0267 0.165 0.3332 0.0807 0.9938 -34.8841 -34.3495 -0.6643 3 1.2865 -0.7932 -0.6488 1.1484 0.7212 2.7274 0.005 0.2129 0.07 0.1369 0.1008 0.2737 -0.1156 -0.7531 -0.1058 -0.1444 -0.1035 0.0577 -0.1206 0.0668 -0.1235 -16.8108 -1.7912 -42.1464 4 6.0891 -0.9332 3.8016 12.1058 0.6822 12.5043 -0.4803 0.5625 0.9037 -0.3842 0.522 -2.9718 -0.5134 2.5001 -0.0417 0.0067 -0.055 0.0864 -0.0424 -0.08 0.5646 0.3154 16.1801 -45.6234
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 PA1 - 18 1 - 18 2 X-RAY DIFFRACTION 1 PA42 - 71 42 - 71 3 X-RAY DIFFRACTION 2 PA20 - 41 20 - 41 4 X-RAY DIFFRACTION 3 QB1 - 18 1 - 18 5 X-RAY DIFFRACTION 3 QB42 - 71 42 - 71 6 X-RAY DIFFRACTION 4 QB20 - 41 20 - 41