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 : フーリエ合成 / 解像度 : 2.1→30 Å / Cor.coef. Fo :Fc : 0.948 / Cor.coef. Fo :Fc free : 0.921 / SU B : 12.068 / SU ML : 0.147 / 交差検証法 : THROUGHOUT / ESU R : 0.259 / ESU R Free : 0.207 / 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 0.24998 1783 5 % RANDOM Rwork 0.1971 - - - all 0.19977 33783 - - obs 0.19977 33783 99.34 % -
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 : 28.676 Å2 Baniso -1 Baniso -2 Baniso -3 1- 1.73 Å2 0 Å2 -0.89 Å2 2- - -1.83 Å2 0 Å2 3- - - -0.23 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.1→30 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4800 0 41 197 5038
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_d0.023 0.022 5012 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.889 1.97 6800 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg6.42 5 607 X-RAY DIFFRACTION r_dihedral_angle_2_deg34.266 24.96 248 X-RAY DIFFRACTION r_dihedral_angle_3_deg16.279 15 865 X-RAY DIFFRACTION r_dihedral_angle_4_deg15.651 15 17 X-RAY DIFFRACTION r_chiral_restr0.129 0.2 730 X-RAY DIFFRACTION r_gen_planes_refined0.009 0.021 3843 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_it0.946 1.5 2988 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it1.713 2 4843 X-RAY DIFFRACTION r_scbond_it3.105 3 2024 X-RAY DIFFRACTION r_scangle_it4.747 4.5 1950 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 : 2.1→2.15 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.339 124 - Rwork 0.226 2247 - obs - - 91.16 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 14) 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 6.6828 7.578 4.6154 11.5038 1.5135 9.4551 -0.3815 1.2123 1.0902 -1.1358 0.4206 2.3266 0.5838 -0.9918 -0.039 0.1757 -0.1921 -0.1813 0.4992 0.1912 0.5041 -4.0899 8.322 12.1205 2 1.3086 -0.5014 0.7318 1.3869 -0.9257 1.476 0.028 0.0141 -0.0296 0.0113 0.0238 0.2363 0.1465 -0.0195 -0.0518 0.2348 -0.0102 0.018 0.1659 0.0098 0.1894 6.1774 11.2665 20.6567 3 0.9024 -0.1071 0.0022 1.7387 -0.5812 1.7497 0.0658 -0.0714 -0.0451 -0.0517 -0.0317 -0.118 -0.0583 0.0286 -0.0341 0.1839 0.0191 0.035 0.1631 0.0046 0.1423 15.0876 8.2244 38.0729 4 1.6117 -1.2485 -0.644 3.3506 0.7038 0.9038 -0.019 0.0042 -0.0405 0.0251 0.046 -0.205 0.0748 -0.163 -0.027 0.2587 -0.0386 0.0083 0.1445 -0.0085 0.2008 13.6975 39.3201 36.6315 5 1.3843 0.7751 0.3174 4.5772 -0.8147 1.532 -0.0303 -0.0169 -0.0222 -0.0378 0.0693 0.0009 -0.094 -0.058 -0.039 0.2279 0.0077 0.017 0.1639 0.0104 0.1447 12.5955 11.0152 34.3132 6 2.0147 0.3072 0.6426 3.8872 -1.0903 2.4854 0.0174 -0.3362 0.2165 0.1628 -0.0296 0.126 -0.1699 -0.1361 0.0121 0.2929 -0.0013 -0.0166 0.1663 -0.0165 0.1356 15.242 14.7494 45.0807 7 3.921 -2.6188 1.2301 5.7343 -1.6824 0.6386 0.013 -0.1021 0.004 0.1349 0.2091 0.4753 0.097 -0.0586 -0.2222 0.3003 -0.0341 0.0493 0.1384 0.0232 0.1945 7.4759 29.7158 38.8617 8 3.2259 -0.33 0.7669 -0.463 -0.4471 4.0673 0.0336 -0.0655 -0.1124 0.0534 -0.0165 0.0627 0.0998 -0.1869 -0.017 0.1758 0.0304 0.0042 0.1937 -0.0168 0.1834 -1.8747 46.5488 15.4614 9 1.8719 -0.1622 -0.2871 1.3409 -0.1596 0.52 0.0198 -0.0311 -0.051 -0.0399 0.0113 0.066 -0.0102 0.0109 -0.0311 0.1797 0.0037 -0.0063 0.1735 -0.01 0.1553 10.1248 42.2191 11.0728 10 1.2517 -0.3486 0.4262 2.4382 -0.3978 1.6183 0.0051 0.0121 0.0191 0.0426 -0.0611 -0.1378 -0.1314 -0.052 0.056 0.1339 0.0062 0.0131 0.174 0.0104 0.145 24.4514 43.0198 -1.8151 11 3.0178 1.3676 1.1795 1.6079 0.6914 0.9479 0.0628 -0.0317 -0.2495 0.1258 0.0457 -0.1979 -0.0436 -0.0122 -0.1085 0.1861 -0.0061 -0.0073 0.1527 0.0085 0.2152 19.0074 12.9839 -1.8689 12 1.0771 -0.4754 0.0644 3.642 -0.8868 1.3795 0.0245 0.0821 -0.0576 -0.0864 0.003 0.029 0.0057 -0.1046 -0.0275 0.1558 -0.002 -0.0063 0.1863 -0.0158 0.1627 20.6279 41.2472 0.2632 13 4.0065 -1.497 1.3207 5.0323 -0.5768 1.9904 0.2011 0.4078 -0.2361 -0.5425 -0.1623 -0.0478 0.1394 0.1026 -0.0387 0.2222 0.028 0.0296 0.1941 -0.0303 0.1454 26.2653 36.7912 -8.838 14 7.1152 3.7969 -1.3428 4.1153 -0.6016 -0.1186 -0.0776 0.1115 0.1691 -0.159 0.1325 0.196 -0.0522 0.0175 -0.0549 0.3025 0.0204 0.0035 0.172 -0.0001 0.1454 15.1986 22.9045 -6.1606
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 8 X-RAY DIFFRACTION 8 B1 - 23 9 X-RAY DIFFRACTION 9 B24 - 97 10 X-RAY DIFFRACTION 10 B98 - 144 11 X-RAY DIFFRACTION 11 B145 - 189 12 X-RAY DIFFRACTION 12 B190 - 225 13 X-RAY DIFFRACTION 13 B226 - 253 14 X-RAY DIFFRACTION 14 B254 - 297