ソフトウェア 名称 バージョン 分類 NB SCALEPACKデータスケーリング Show REFMAC5.7.0029精密化 Show PDB_EXTRACT3.14 データ抽出 Show
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 1.86→31.66 Å / Cor.coef. Fo :Fc : 0.955 / Cor.coef. Fo :Fc free : 0.935 / SU B : 5.645 / SU ML : 0.088 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.161 / ESU R Free : 0.143 立体化学のターゲット値 : MAXIMUM LIKELIHOOD WITH PHASES詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDEDRfactor 反射数 %反射 Selection details Rfree 0.2176 2463 5.1 % RANDOM Rwork 0.1823 46282 - - obs 0.1841 48745 91.01 % -
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 : 116.61 Å2 / Biso mean : 27.637 Å2 / Biso min : 13.63 Å2 Baniso -1 Baniso -2 Baniso -3 1- -1.34 Å2 0 Å2 0.18 Å2 2- - 2.34 Å2 -0 Å2 3- - - -1 Å2
精密化ステップ サイクル : final / 解像度 : 1.86→31.66 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4835 0 18 340 5193 Biso mean - - 18.72 30.83 - 残基数 - - - - 646
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.009 0.02 4985 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 4819 X-RAY DIFFRACTION r_angle_refined_deg1.293 1.973 6810 X-RAY DIFFRACTION r_angle_other_deg0.783 3.002 11118 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.54 5 650 X-RAY DIFFRACTION r_dihedral_angle_2_deg40.654 25.957 188 X-RAY DIFFRACTION r_dihedral_angle_3_deg11.956 15 762 X-RAY DIFFRACTION r_dihedral_angle_4_deg15.102 15 14 X-RAY DIFFRACTION r_chiral_restr0.071 0.2 788 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.021 5690 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 1020
LS精密化 シェル 解像度 : 1.86→1.911 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.268 98 - Rwork 0.231 2147 - all - 2245 - obs - - 56.82 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 20) 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 2.3281 -0.0287 -1.4598 0.37 0.2217 2.7563 -0.0687 -0.0247 -0.2418 0.0338 -0.0238 0.0446 0.2693 -0.1202 0.0925 0.2018 -0.0355 0.0021 0.0273 0.0154 0.1601 33.1876 30.127 80.881 2 3.3604 0.045 -0.2426 0.5731 -0.5127 0.9839 0.0102 0.3854 -0.0525 -0.0533 -0.0248 0.0377 0.0424 -0.3219 0.0146 0.1596 -0.0095 -0.0264 0.2465 -0.0378 0.1198 26.5766 37.2834 69.9755 3 2.3895 -0.3184 -0.738 0.0793 0.2828 1.2956 0.0953 0.012 0.227 -0.0052 -0.0045 -0.0429 -0.0516 -0.1137 -0.0909 0.1765 0.0143 0.0013 0.0544 -0.011 0.1835 34.9017 45.0059 76.6803 4 2.03 -0.3713 -0.9542 0.4728 -0.0024 0.9363 0.0285 0.0712 0.2146 -0.0013 0.0498 -0.0295 -0.0186 0.0578 -0.0783 0.1658 -0.0041 -0.0157 0.0571 -0.0201 0.1604 56.9512 41.9357 63.5693 5 1.784 -0.8077 -0.2492 1.0967 0.8561 0.8316 -0.0471 0.1399 -0.2013 0.0138 0.0314 0.0008 -0.0069 0.0546 0.0157 0.2016 0.0193 0.0058 0.0474 -0.0569 0.1853 58.4667 29.7876 58.4273 6 9.0679 -0.2348 -3.1365 8.8731 -3.1465 2.2636 -0.3088 -0.4887 -0.8563 -0.2944 -0.3424 -0.8369 0.2296 0.3068 0.6512 0.2458 0.0994 0.0761 0.0635 0.0939 0.3766 59.2805 23.1066 71.8398 7 2.0294 -0.6614 -1.4186 0.3409 0.304 1.2352 -0.0471 -0.2605 0.0038 0.051 0.0613 -0.0203 0.0575 0.1948 -0.0142 0.1929 0.0105 -0.0246 0.0909 -0.0147 0.1508 44.1538 38.7554 83.4158 8 2.979 -1.9017 -2.5015 2.0823 1.6358 2.1173 -0.3192 -0.5119 -0.2281 0.27 0.11 -0.0585 0.2914 0.4044 0.2092 0.2149 0.0729 -0.0287 0.1828 0.0599 0.152 49.7574 29.7189 84.9308 9 1.6674 -2.8248 1.1001 7.526 3.2013 10.1398 0.0465 0.0123 0.0146 -0.1052 0.1927 -0.0968 -0.001 0.5465 -0.2392 0.1979 -0.0764 -0.0282 0.3607 -0.2641 0.2381 47.1315 46.9429 92.779 10 6.9109 -7.6088 -9.6058 8.4819 10.8287 13.9685 -0.3858 -0.0738 -0.2309 0.3262 -0.2402 0.3743 0.2873 -0.6504 0.626 0.2527 0.2265 -0.0559 0.9956 -0.3427 0.2883 51.8369 30.7585 89.2179 11 3.2748 0.3716 2.0401 0.1854 0.5638 2.0773 -0.0336 0.0064 0.1853 -0.0387 -0.0351 0.0126 -0.1737 -0.0878 0.0687 0.2064 0.0197 -0.0192 0.024 -0.0007 0.165 8.8622 16.6592 42.988 12 2.0222 0.6319 0.1612 0.5628 -0.0327 2.7722 -0.0352 -0.2061 0.2483 -0.0088 -0.091 0.1214 -0.2654 -0.3864 0.1262 0.1515 0.0627 -0.0176 0.0871 -0.0165 0.139 2.2433 15.7678 42.0082 13 1.7535 -0.0433 0.3894 0.0362 0.0395 1.0019 0.1119 -0.0072 -0.2379 -0.0306 0.0339 -0.0185 0.0734 -0.0942 -0.1458 0.1878 -0.0239 -0.0318 0.0561 -0.0194 0.1818 8.6861 3.8038 42.4837 14 2.2226 0.1239 1.1178 0.7078 0.2961 0.7909 0.0732 -0.0679 -0.1098 0.024 0.0355 -0.0408 0.0016 0.0483 -0.1088 0.1656 -0.0091 -0.0097 0.0432 -0.0148 0.1525 30.1522 8.2092 56.5845 15 1.9338 0.3583 -0.3426 1.4239 1.1292 1.1122 -0.0664 -0.1019 0.1678 -0.0219 0.1366 -0.0396 0.0039 0.1547 -0.0701 0.1841 -0.0294 -0.0275 0.0506 -0.0382 0.1842 33.3606 18.7571 60.2592 16 9.8346 2.5621 2.783 7.6834 -3.5781 3.4323 -0.0666 0.1896 0.5589 0.3335 -0.4415 -0.3879 -0.2687 0.3617 0.5081 0.3293 -0.0949 -0.0746 0.0539 0.0483 0.2632 32.7918 25.8608 47.7102 17 2.3188 0.8857 1.9682 0.3651 0.7378 2.3083 -0.0557 0.1252 0.0768 -0.0702 0.05 -0.0032 -0.1928 0.0455 0.0057 0.2071 -0.0097 0.0034 0.0642 -0.0089 0.1617 16.3959 12.2743 36.0358 18 1.9728 0.8373 1.7392 1.2496 1.0083 1.6224 -0.1 0.5014 0.025 -0.0951 0.1057 -0.0553 -0.1111 0.4002 -0.0057 0.1781 -0.0383 0.0222 0.1568 0.016 0.1183 22.2588 14.2325 34.1117 19 3.4561 -1.3196 -6.5984 4.2065 1.8876 12.7772 -0.14 -0.5212 -0.0964 -0.4993 -0.0514 -0.3583 0.2442 1.1588 0.1914 0.257 -0.0429 0.0582 0.4259 -0.1727 0.2131 23.9415 3.9459 27.0441 20 1.4053 -5.4172 -0.3389 27.2346 -5.6817 7.8611 0.4735 0.6231 -0.6036 -1.4431 -1.594 1.5013 -0.723 -0.8748 1.1204 0.6118 -0.0916 -0.3869 0.6705 -0.2563 0.4141 24.2292 22.8384 31.5453
精密化 TLSグループ 大きな表を表示 (5 x 20) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A47 - 86 2 X-RAY DIFFRACTION 2 A87 - 110 3 X-RAY DIFFRACTION 3 A111 - 162 4 X-RAY DIFFRACTION 4 A163 - 222 5 X-RAY DIFFRACTION 5 A223 - 264 6 X-RAY DIFFRACTION 6 A265 - 279 7 X-RAY DIFFRACTION 7 A280 - 321 8 X-RAY DIFFRACTION 8 A322 - 350 9 X-RAY DIFFRACTION 9 A351 - 360 10 X-RAY DIFFRACTION 10 A361 - 368 11 X-RAY DIFFRACTION 11 B47 - 67 12 X-RAY DIFFRACTION 12 B68 - 110 13 X-RAY DIFFRACTION 13 B111 - 162 14 X-RAY DIFFRACTION 14 B163 - 228 15 X-RAY DIFFRACTION 15 B229 - 264 16 X-RAY DIFFRACTION 16 B265 - 279 17 X-RAY DIFFRACTION 17 B280 - 307 18 X-RAY DIFFRACTION 18 B308 - 354 19 X-RAY DIFFRACTION 19 B355 - 362 20 X-RAY DIFFRACTION 20 B363 - 370