ソフトウェア 名称 バージョン 分類 NB REFMAC5.6.0117精密化 Show PDB_EXTRACT3.11 データ抽出 Show SBC-CollectCOLLECTデータ収集 HKL-3000データ削減 HKL-3000データスケーリング HKL-3000位相決定 MLPHARE位相決定 直接法位相決定 SHELXDE位相決定 ARP/wARPモデル構築 RESOLVE位相決定 CNS位相決定 Cootモデル構築
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.4→33.69 Å / Cor.coef. Fo :Fc : 0.96 / Cor.coef. Fo :Fc free : 0.937 / Occupancy max : 1 / Occupancy min : 0.5 / SU B : 18.503 / SU ML : 0.184 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R Free : 0.223 立体化学のターゲット値 : MAXIMUM LIKELIHOOD WITH PHASES詳細 : HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : WITH TLS ADDEDRfactor 反射数 %反射 Selection details Rfree 0.247 866 5.1 % RANDOM Rwork 0.198 - - - all 0.2004 17091 - - obs 0.2004 17091 97.14 % -
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原子変位パラメータ Biso max : 280.39 Å2 / Biso mean : 79.1422 Å2 / Biso min : 41.69 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.99 Å2 -0.49 Å2 0 Å2 2- - -0.99 Å2 0 Å2 3- - - 1.48 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.4→33.69 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2116 0 5 43 2164
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.007 0.019 2173 X-RAY DIFFRACTION r_angle_refined_deg1.046 1.965 2938 X-RAY DIFFRACTION r_dihedral_angle_1_deg4.135 5 264 X-RAY DIFFRACTION r_dihedral_angle_2_deg29.333 21.405 121 X-RAY DIFFRACTION r_dihedral_angle_3_deg16.458 15 359 X-RAY DIFFRACTION r_dihedral_angle_4_deg18.594 15 37 X-RAY DIFFRACTION r_chiral_restr0.071 0.2 314 X-RAY DIFFRACTION r_gen_planes_refined0.004 0.021 1719 X-RAY DIFFRACTION r_rigid_bond_restr2.519 3 2172 X-RAY DIFFRACTION r_sphericity_free21.93 5 25 X-RAY DIFFRACTION r_sphericity_bonded12.569 5 2150
LS精密化 シェル 解像度 : 2.4→2.463 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.403 54 - Rwork 0.272 1055 - all - 1109 - obs - 1109 98.23 %
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 1.671 0.7623 1.3781 4.6871 0.0469 1.2313 -0.1139 -0.3056 -0.0662 -0.1839 0.2278 -0.2155 -0.0259 -0.345 -0.114 0.4623 -0.0285 -0.1973 0.454 0.122 0.5 39 84.182 43.167 2 15.6579 -0.6855 9.7735 0.1849 -1.1371 10.0918 0.1191 1.9494 0.6329 -0.1948 -0.2172 0.0432 1.1492 2.1701 0.0981 1.2778 -0.1315 -0.5155 0.6739 0.1751 0.5277 38.343 74.162 54.335 3 3.0131 -2.1743 1.1349 2.2275 0.9179 5.0277 0.1756 -0.2891 -0.0936 -0.1966 0.1418 -0.0097 -0.0702 -0.2493 -0.3175 0.4494 -0.0352 -0.1257 0.4337 0.0462 0.4873 45.692 82.77 51.402 4 0.3697 0.8553 1.4911 6.7681 4.7988 6.993 0.1479 -0.0354 -0.0224 0.4102 -0.2936 0.4168 0.2787 -0.5661 0.1457 0.538 -0.0314 -0.2493 0.4097 0.001 0.576 40.575 68.365 40.291 5 48.9336 4.4388 41.0025 84.2092 20.9165 38.443 1.0915 1.8039 0.6139 -5.8893 -2.8513 8.9981 0.3642 0.8954 1.7598 1.8807 -0.275 -1.3622 0.6131 -0.1056 1.5114 39.081 60.428 31.053 6 0.7706 -3.4422 1.563 20.3966 -2.1783 7.779 0.2306 0.0991 -0.007 -1.2331 -0.5107 0.3546 0.2501 0.2041 0.2802 0.6593 -0.0044 -0.2794 0.4461 -0.1315 0.329 45.713 68.417 29.574 7 0.1154 0.0359 -0.043 2.6812 -1.5432 0.9013 0.0774 0.1306 0.1833 -0.3307 0.0211 0.0596 0.1721 0.0107 -0.0985 0.5939 0.0246 -0.1231 0.4976 0.0696 0.5159 48.999 80.537 33.874 8 0.7854 1.1604 -0.4434 3.5991 -0.0412 0.5198 -0.0016 0.2236 -0.1245 -0.0979 0.0158 -0.2322 0.0902 -0.1175 -0.0143 0.6222 0.0489 -0.2384 0.3602 -0.1241 0.4404 52.186 59.191 41.804 9 0.7664 0.5852 -0.1206 1.1807 0.7871 1.1355 0.012 0.072 0.026 0.1156 0.0063 -0.0338 0.2398 -0.0118 -0.0183 0.5939 -0.0123 -0.2224 0.3545 -0.0558 0.4503 50.918 63.087 50.63 10 17.4041 -25.4956 16.1131 37.539 -23.6438 14.9923 0.717 -0.0954 -0.5051 -1.3423 -0.0327 0.7916 0.8815 -0.065 -0.6843 1.152 -0.0515 -0.4199 0.2652 -0.0641 0.5776 53.322 41.889 55.711 11 19.8753 12.6988 -1.7501 8.1222 -1.1133 0.1622 -0.2812 0.3012 -1.2705 -0.1156 0.1755 -0.8384 0.0477 -0.0455 0.1058 1.5683 -0.5099 -0.2015 0.3953 -0.2105 0.441 41.714 40.565 53.449 12 0.4411 0.8323 -0.2837 2.0198 0.2349 1.7368 0.0607 0.0119 0.0336 0.2315 0.0088 -0.086 0.2871 -0.1013 -0.0696 0.5726 -0.0355 -0.2565 0.3835 -0.0219 0.4803 52.924 63.533 61.097 13 3.9251 2.0425 -3.4816 9.6212 -0.2731 3.5237 -0.2479 -0.1635 -0.1207 0.5683 -0.1175 0.4954 0.4652 -0.1028 0.3654 0.8122 -0.3526 -0.1969 0.4573 -0.14 0.3989 43.228 53.438 64.654
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 A-1 - 23 2 X-RAY DIFFRACTION 2 A24 - 28 3 X-RAY DIFFRACTION 3 A29 - 43 4 X-RAY DIFFRACTION 4 A44 - 57 5 X-RAY DIFFRACTION 5 A58 - 63 6 X-RAY DIFFRACTION 6 A64 - 72 7 X-RAY DIFFRACTION 7 A73 - 97 8 X-RAY DIFFRACTION 8 A98 - 130 9 X-RAY DIFFRACTION 9 A131 - 184 10 X-RAY DIFFRACTION 10 A185 - 190 11 X-RAY DIFFRACTION 11 A191 - 201 12 X-RAY DIFFRACTION 12 A202 - 247 13 X-RAY DIFFRACTION 13 A248 - 261