ソフトウェア 名称 バージョン 分類 ADSCQuantumデータ収集 MOLREP位相決定 REFMAC5.5.0102精密化 MOSFLMデータ削減 SCALAデータスケーリング
精密化 構造決定の手法 : 分子置換開始モデル : in-house model
解像度 : 2.54→87.7 Å / Cor.coef. Fo :Fc : 0.93 / Cor.coef. Fo :Fc free : 0.888 / SU B : 17.771 / SU ML : 0.174 / 交差検証法 : THROUGHOUT / ESU R : 1.341 / ESU R Free : 0.357 / 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 0.26859 2372 5.2 % RANDOM Rwork 0.20474 - - - obs 0.20813 43188 86.11 % - all - 53194 - -
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 : 43.273 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.72 Å2 0 Å2 0 Å2 2- - -1.13 Å2 0 Å2 3- - - 0.41 Å2
Refine analyze Free Obs Luzzati coordinate error 0.3338 Å 0.3338 Å Luzzati d res low - 0.3338 Å Luzzati sigma a 0.3338 Å 0.3338 Å
精密化ステップ サイクル : LAST / 解像度 : 2.54→87.7 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 9987 0 217 142 10346
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 0.022 10332 X-RAY DIFFRACTION r_bond_other_d0.002 0.02 6704 X-RAY DIFFRACTION r_angle_refined_deg1.402 2 14020 X-RAY DIFFRACTION r_angle_other_deg0.915 3 16346 X-RAY DIFFRACTION r_dihedral_angle_1_deg7.148 5 1350 X-RAY DIFFRACTION r_dihedral_angle_2_deg35.63 23.575 400 X-RAY DIFFRACTION r_dihedral_angle_3_deg21.686 15 1671 X-RAY DIFFRACTION r_dihedral_angle_4_deg23.843 15 85 X-RAY DIFFRACTION r_chiral_restr0.076 0.2 1663 X-RAY DIFFRACTION r_gen_planes_refined0.004 0.02 11528 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 2030 X-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_it0.506 1.5 6667 X-RAY DIFFRACTION r_mcbond_other0.065 1.5 2858 X-RAY DIFFRACTION r_mcangle_it0.932 2 10584 X-RAY DIFFRACTION r_scbond_it1.136 3 3665 X-RAY DIFFRACTION r_scangle_it1.916 4.5 3436 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 : 2.54→2.604 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.301 14 - Rwork 0.338 311 - obs - - 8.37 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 13) 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 0.7975 0.0553 0.4093 0.8961 -0.6018 0.8559 -0.0316 0.0357 0.0101 0.0446 -0.0054 -0.0368 -0.011 -0.0183 0.037 0.0739 -0.0352 -0.0002 0.1253 0.0117 0.0741 69.6831 17.9805 24.3794 2 0.3466 0.1082 0.1173 1.0231 -0.2818 1.7654 0.0033 -0.0725 0.0093 0.0071 -0.0587 0.0411 -0.0963 -0.0517 0.0553 0.0712 -0.0186 0.0276 0.146 -0.0107 0.0693 63.8708 32.7655 50.4923 3 0.4815 -0.1957 0.4671 1.0134 -0.1859 1.7534 0.0366 -0.003 0.0215 -0.0535 0.0016 -0.0083 -0.0349 0.1775 -0.0382 0.071 -0.0742 0.0208 0.1662 -0.0243 0.0499 96.3682 45.7348 46.4041 4 1.1874 0.3962 0.6696 0.5874 -0.2776 1.9237 0.0336 0.0122 -0.085 -0.018 0.0045 -0.0406 -0.2084 0.0451 -0.0381 0.1028 -0.0586 0.0259 0.1472 -0.0308 0.0403 97.6781 37.5703 22.5679 5 1.0824 0.4102 0.8717 0.8566 0.2408 1.8129 0.0784 -0.0744 -0.1036 0.0248 0.0654 -0.1534 0.091 -0.0239 -0.1438 0.05 -0.0089 -0.0335 0.0963 0.029 0.126 89.1056 12.4204 38.612 6 1.275 0.0736 0.0381 0.8526 -0.1137 1.5309 -0.0042 0.0036 0.1446 -0.1368 0.003 0.0849 -0.0692 -0.0566 0.0012 0.1478 0.0003 -0.0292 0.0835 0.0159 0.0943 68.0522 51.1308 34.4693 7 1.9075 0.0101 0.775 1.2321 0.8843 2.9105 0.0757 -0.0338 -0.0271 0.0304 -0.0042 0.2227 0.2918 -0.3977 -0.0715 0.0519 -0.0958 -0.0078 0.179 0.0107 0.0928 50.4143 13.176 22.4329 8 2.9478 0.7358 -0.1202 1.3415 1.464 1.9741 0.0187 -0.1437 -0.1868 -0.0092 -0.1371 0.1699 0.017 -0.2678 0.1185 0.0799 -0.0346 0.026 0.1603 0.0896 0.1624 49.2484 20.4828 54.3779 9 2.5541 0.0303 0.3166 2.1575 -0.2586 1.9594 0.3236 -0.2253 0.3464 -0.0428 -0.1009 0.0299 -0.4205 0.2989 -0.2227 0.1633 -0.0987 0.0947 0.1351 -0.1249 0.114 95.7471 63.1836 56.1222 10 2.6221 -0.7599 -0.1722 1.3395 -0.1829 1.3298 -0.0235 0.2398 -0.2412 0.0024 0.0513 -0.0915 -0.0618 0.0905 -0.0278 0.0245 -0.0524 0.0448 0.2085 -0.1035 0.0962 111.8542 26.3921 12.7129 11 1.4077 -1.9259 0.3866 2.8645 0.5971 3.6212 0.5041 0.0598 -0.2078 0.0362 0.2096 -0.318 0.6904 0.8558 -0.7137 0.2192 0.1806 -0.3481 0.1944 -0.1845 0.4553 106.3195 5.5728 37.9342 12 1.6971 1.0424 -0.0746 4.1102 0.1219 0.6111 -0.0119 -0.0624 0.4935 -0.1302 -0.0186 0.0307 -0.2092 -0.0226 0.0306 0.1995 0.013 -0.0153 0.0088 -0.005 0.1713 71.4323 69.9231 35.6224 13 0.2119 0.1469 -0.1018 0.0959 -0.0159 0.2384 0.0095 0.0244 -0.0139 0.0171 -0.0387 -0.0128 -0.045 -0.0306 0.0292 0.0522 -0.0042 0.0077 0.2144 0.0398 0.0759 75.5614 32.4455 38.9326
精密化 TLSグループ 大きな表を表示 (5 x 19) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A29 - 176 2 X-RAY DIFFRACTION 1 A262 3 X-RAY DIFFRACTION 2 B29 - 176 4 X-RAY DIFFRACTION 2 B262 - 263 5 X-RAY DIFFRACTION 3 C29 - 176 6 X-RAY DIFFRACTION 3 C262 7 X-RAY DIFFRACTION 4 D29 - 176 8 X-RAY DIFFRACTION 4 D262 9 X-RAY DIFFRACTION 5 E29 - 176 10 X-RAY DIFFRACTION 5 E262 11 X-RAY DIFFRACTION 6 F29 - 176 12 X-RAY DIFFRACTION 6 F262 13 X-RAY DIFFRACTION 7 A177 - 261 14 X-RAY DIFFRACTION 8 B177 - 261 15 X-RAY DIFFRACTION 9 C177 - 261 16 X-RAY DIFFRACTION 10 D177 - 261 17 X-RAY DIFFRACTION 11 E177 - 261 18 X-RAY DIFFRACTION 12 F177 - 261 19 X-RAY DIFFRACTION 13 W9 - 516