ソフトウェア 名称 バージョン 分類 HKL-2000データ収集 PHENIX-AUTOSOLモデル構築 REFMAC5.6.0117精密化 HKL-2000データ削減 SCALEPACKデータスケーリング PHENIX-AUTOSOL位相決定
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.45→45.54 Å / Cor.coef. Fo :Fc : 0.93 / Cor.coef. Fo :Fc free : 0.896 / SU B : 15.684 / SU ML : 0.202 / 交差検証法 : THROUGHOUT / ESU R : 0.728 / ESU R Free : 0.286 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD / 詳細 : HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUTRfactor 反射数 %反射 Selection details Rfree 0.24115 1471 5.1 % RANDOM Rwork 0.19277 - - - obs 0.19534 27528 99.5 % -
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 mean : 26.264 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.01 Å2 0 Å2 0 Å2 2- - 0.01 Å2 0 Å2 3- - - -0.02 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.45→45.54 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 5910 0 16 242 6168
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.008 0.02 6085 X-RAY DIFFRACTION r_angle_refined_deg1.169 1.969 8274 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.273 5 785 X-RAY DIFFRACTION r_dihedral_angle_2_deg36.622 24.821 251 X-RAY DIFFRACTION r_dihedral_angle_3_deg13.589 15 882 X-RAY DIFFRACTION r_dihedral_angle_4_deg13.688 15 23 X-RAY DIFFRACTION r_chiral_restr0.073 0.2 933 X-RAY DIFFRACTION r_gen_planes_refined0.004 0.021 4585
LS精密化 シェル 解像度 : 2.452→2.516 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.311 97 - Rwork 0.244 1755 - obs - - 97.99 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 18) 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 2.2083 -0.2652 -0.1117 0.2028 0.2419 1.524 -0.0447 -0.573 0.0392 0.0378 0.0047 0.1462 0.2208 -0.1619 0.04 0.0466 0.009 -0.0016 0.3686 -0.0637 0.1576 21.025 50.833 87.488 2 2.1093 0.328 1.0695 0.2787 0.4183 0.8517 0.1297 -0.2504 -0.1261 -0.0068 -0.0555 -0.0016 0.1078 -0.1176 -0.0742 0.1909 0.0027 -0.0085 0.295 0.0025 0.172 30.229 44.988 77.772 3 2.72 -0.8773 1.5032 2.2393 1.1638 3.0174 0.2129 0.0621 -0.3539 0.0495 -0.1554 0.1817 0.1836 -0.4487 -0.0575 0.2238 -0.0457 -0.0468 0.2619 -0.0476 0.2216 13.517 42.506 57.136 4 1.5278 0.1034 -0.0577 1.4468 -0.1354 1.015 -0.0456 -0.0067 0.1358 -0.1599 0.0073 0.0684 -0.1011 -0.0017 0.0383 0.1586 0.0226 -0.0558 0.2215 -0.0048 0.1954 22.939 60.764 62.835 5 0.9741 0.2914 -0.0385 0.3604 -0.6389 1.5162 -0.005 -0.3957 -0.0509 -0.0019 -0.0334 0.0159 -0.0198 -0.1212 0.0385 0.1051 -0.0039 -0.0065 0.3399 -0.0285 0.1779 20.866 47.675 82.003 6 3.0077 -0.539 0.1191 2.5896 0.7334 1.6678 -0.0022 -0.7579 0.5274 -0.1059 -0.0936 0.1453 -0.157 -0.0812 0.0958 0.0248 -0.002 -0.0064 0.4013 -0.1663 0.1881 22.503 58.788 88.712 7 5.4748 -0.4867 -0.1875 1.2021 -0.3436 0.5765 0.061 -0.3757 0.5698 -0.0198 -0.0697 -0.0402 -0.0205 -0.0755 0.0087 0.096 0.0098 -0.0269 0.3145 -0.1516 0.1134 29.604 57.192 87.12 8 0.9222 0.1631 0.7262 1.1351 1.0876 1.5201 -0.0638 -0.4006 0.333 0.0381 -0.0064 -0.0518 0.0677 -0.2476 0.0702 0.093 0.0456 -0.0079 0.434 -0.1315 0.2261 38.144 56.118 92.147 9 1.9681 -0.1393 -0.4679 0.4933 0.4476 1.5819 -0.031 -0.2127 0.2598 -0.0874 -0.0071 -0.0834 -0.0935 -0.1076 0.038 0.0962 0.0249 -0.0276 0.2591 -0.0619 0.163 39.627 56.24 82.437 10 1.4898 0.3015 0.0892 0.3317 -0.519 1.5974 0.0191 0.2495 0.1786 -0.0876 -0.1944 -0.1109 0.1483 0.4956 0.1752 0.092 0.0372 0.0458 0.3698 0.1048 0.1786 78.21 54.314 73.655 11 1.8263 -1.0124 1.3258 0.9576 -0.8787 1.0772 0.0761 -0.0008 -0.0286 -0.0035 -0.0392 -0.0555 0.1351 -0.0038 -0.0369 0.1798 0.0118 -0.01 0.2291 -0.0042 0.1767 73.892 42.569 88.099 12 5.9777 -3.2743 -1.674 4.1304 1.0468 0.8104 -0.1135 -0.5818 0.8341 0.2962 0.0739 -0.4268 -0.0867 -0.1693 0.0396 0.1584 0.0981 -0.1237 0.4643 -0.2249 0.3165 68.912 53.857 101.445 13 6.3773 -0.4296 0.0322 0.075 -0.36 3.4187 -0.1556 -0.4331 0.9848 0.1078 0.0396 -0.1091 -0.6928 -0.0606 0.116 0.2704 0.0188 -0.0792 0.217 -0.1392 0.33 77.654 59.582 102.499 14 0.4061 1.0049 -0.893 7.0179 -3.0645 7.7662 -0.0722 -0.1281 0.165 0.071 -0.2845 -0.3044 -0.4002 0.4317 0.3567 0.1131 -0.0298 -0.0858 0.242 -0.0096 0.2741 85.742 55.069 97.477 15 0.7909 -0.744 0.8407 0.7312 -0.618 1.9287 0.0908 0.3362 0.1804 -0.0989 -0.3202 -0.161 0.1426 0.3284 0.2294 0.1232 0.0572 0.0317 0.3102 0.0727 0.1991 76.387 47.738 76.906 16 2.0806 0.6382 1.2348 2.8642 0.1595 1.01 -0.0722 0.1438 0.5215 0.0544 -0.1934 -0.2134 -0.0965 0.2556 0.2656 0.082 -0.0086 -0.0361 0.2699 0.1161 0.2817 76.084 62.174 76.532 17 1.5487 -0.6915 0.1584 0.5228 -0.4266 0.648 -0.0806 0.0507 0.2557 0.035 -0.0646 -0.1322 -0.0087 0.0711 0.1452 0.1308 -0.0037 -0.0126 0.2578 0.025 0.2308 65.231 59.093 75.724 18 2.5406 -0.2689 -0.7483 1.3928 -0.8028 2.419 -0.0831 -0.0246 0.3055 0.0228 -0.0919 -0.0892 -0.0982 0.0337 0.175 0.081 0.0036 -0.0416 0.1636 -0.0117 0.1947 59.479 58.505 76.878
精密化 TLSグループ 大きな表を表示 (5 x 18) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A2 - 36 2 X-RAY DIFFRACTION 2 A37 - 90 3 X-RAY DIFFRACTION 3 A91 - 113 4 X-RAY DIFFRACTION 4 A114 - 190 5 X-RAY DIFFRACTION 5 A191 - 245 6 X-RAY DIFFRACTION 6 A246 - 290 7 X-RAY DIFFRACTION 7 A291 - 331 8 X-RAY DIFFRACTION 8 A332 - 362 9 X-RAY DIFFRACTION 9 A363 - 397 10 X-RAY DIFFRACTION 10 B2 - 35 11 X-RAY DIFFRACTION 11 B36 - 136 12 X-RAY DIFFRACTION 12 B137 - 156 13 X-RAY DIFFRACTION 13 B157 - 180 14 X-RAY DIFFRACTION 14 B181 - 194 15 X-RAY DIFFRACTION 15 B195 - 244 16 X-RAY DIFFRACTION 16 B245 - 291 17 X-RAY DIFFRACTION 17 B292 - 355 18 X-RAY DIFFRACTION 18 B356 - 398