ソフトウェア 名称 バージョン 分類 HKL-2000データ収集 PHASER位相決定 REFMAC5.7.0032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 : 分子置換開始モデル : PDB ENTRIES 1ORS and 3UM7解像度 : 2.75→48.6 Å / Cor.coef. Fo :Fc : 0.947 / Cor.coef. Fo :Fc free : 0.938 / SU B : 26.458 / SU ML : 0.251 / 交差検証法 : THROUGHOUT / σ(F) : 1 / ESU R : 0.574 / ESU R Free : 0.297 / 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 0.23564 2797 5.1 % RANDOM Rwork 0.20085 - - - all 0.20264 55623 - - obs 0.20264 55167 99.18 % -
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 : 110.435 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.42 Å2 0 Å2 2.14 Å2 2- - -3.14 Å2 0 Å2 3- - - 3.33 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.75→48.6 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 10384 0 7 153 10544
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.007 0.02 10656 X-RAY DIFFRACTION r_bond_other_d0.002 0.02 9942 X-RAY DIFFRACTION r_angle_refined_deg1.01 1.954 14526 X-RAY DIFFRACTION r_angle_other_deg0.631 3.002 22916 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.858 5 1339 X-RAY DIFFRACTION r_dihedral_angle_2_deg33.476 23.704 405 X-RAY DIFFRACTION r_dihedral_angle_3_deg15.556 15 1690 X-RAY DIFFRACTION r_dihedral_angle_4_deg16.8 15 42 X-RAY DIFFRACTION r_chiral_restr0.058 0.2 1657 X-RAY DIFFRACTION r_gen_planes_refined0.007 0.021 11937 X-RAY DIFFRACTION r_gen_planes_other0.004 0.02 2415
Refine LS restraints NCS Refine-ID : X-RAY DIFFRACTION / タイプ : interatomic distance / Weight position : 0.05
Ens-ID Dom-ID Auth asym-ID 数 Rms dev position (Å)1 1 A12650 0.16 1 2 B12650 0.16 2 1 D11173 0.1 2 2 F11173 0.1 3 1 E11556 0.1 3 2 G11556 0.1
LS精密化 シェル 解像度 : 2.753→2.825 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.402 182 - Rwork 0.353 3621 - obs - - 93.05 %
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 5.2353 -1.8326 -3.8156 0.7705 0.8397 5.5405 0.4905 0.578 0.3063 -0.2312 -0.2237 -0.0555 -0.6491 0.1825 -0.2668 0.6862 -0.0294 0.072 0.6324 0.0481 0.4695 44.2638 -5.8352 10.0949 2 0.192 -0.056 -0.9606 0.068 0.2525 20.95 -0.1355 0.4332 -0.111 -0.1925 -0.1852 0.1615 1.738 0.5544 0.3207 1.7948 0.1761 0.0485 1.4679 -0.2779 0.8424 49.9514 -20.4152 -20.7751 3 11.0447 -0.446 0.9593 8.3456 2.0766 6.3241 -0.2504 1.1276 -0.9392 -1.0138 0.1127 0.1456 0.6545 -0.1973 0.1378 1.0106 0.1847 0.0545 1.019 -0.0804 0.4919 45.6677 -16.7534 -6.5944 4 4.1415 -0.7554 -3.3535 0.8928 -0.4965 6.1428 0.368 0.5111 0.3128 -0.3794 -0.1671 -0.1038 -0.5056 0.4696 -0.201 0.6738 0.0116 0.0867 0.6834 0.035 0.4381 47.8751 -10.1554 7.3275 5 4.9199 6.9123 -1.5279 9.7345 -2.148 0.4773 -0.2721 0.2684 0.1331 -0.1637 0.3873 0.2115 0.0742 -0.0346 -0.1152 2.0532 0.1672 0.1595 2.8239 -0.1696 2.4896 92.1494 -4.5589 -4.8015 6 10.7367 1.5714 1.734 5.3336 -0.5533 11.4856 0.4636 0.584 1.0563 -0.1438 -0.2034 -1.4844 -0.9963 1.4941 -0.2602 1.0123 -0.1139 0.2505 1.0935 0.1474 0.8808 64.3697 -2.7271 5.5236 7 4.9707 -1.8813 0.3402 5.7251 0.5756 6.8137 -0.1576 0.3643 0.5483 -0.8795 -0.4188 0.3346 -1.0354 -0.3898 0.5764 0.697 0.0668 -0.197 0.3793 -0.0297 0.4334 14.1783 16.4759 27.0642 8 6.0819 1.899 5.8871 5.4615 4.5566 7.8447 -0.0207 0.7176 0.2317 -1.0109 -0.142 0.2048 -0.5918 0.6536 0.1627 0.7542 0.0699 -0.0561 0.5481 0.05 0.5484 12.9275 46.387 46.1371 9 4.7503 1.7115 4.0289 8.5745 6.2453 9.8901 0.0469 0.6595 0.3312 -0.8346 -0.1262 0.3286 -0.9705 0.7918 0.0793 0.8272 0.0146 -0.0255 0.5448 0.0275 0.5632 13.4112 47.46 46.1141 10 3.7021 -0.1149 0.3342 6.4747 3.975 6.0873 -0.1815 -0.226 0.3609 0.0524 -0.0572 0.2687 -0.0678 0.2318 0.2387 0.276 0.0146 -0.0153 0.3767 0.012 0.3408 24.9361 6.5271 45.2737 11 1.2721 -1.9957 -1.8581 7.6993 4.1647 3.0889 0.1308 -0.2192 0.0981 -0.5325 -0.1511 0.2606 -0.3948 0.2125 0.0203 0.44 0.0155 -0.0876 0.4158 -0.0282 0.415 19.3251 22.137 49.2691 12 10.6113 -5.0961 0.1945 6.0956 0.759 2.6491 0.149 -0.4334 0.146 0.0451 0.0244 0.5565 -0.2011 -0.058 -0.1735 0.4526 -0.0475 0.0017 0.4796 -0.0727 0.6647 7.3204 37.1272 58.2597 13 6.0445 -0.4849 0.6497 5.0217 -1.947 3.3605 -0.0421 -0.3184 -0.519 0.1648 -0.0378 -0.1282 0.1559 0.2337 0.0799 0.2715 0.0658 0.0193 0.3238 -0.008 0.4351 29.7276 -34.9843 42.2411 14 14.6363 4.863 5.9912 6.2739 1.2403 5.3594 0.2474 0.8775 -1.696 -0.8071 0.3338 0.1097 0.7656 0.1914 -0.5811 0.7434 0.0657 -0.0819 0.4723 0.125 1.3298 8.7948 -63.2068 43.9358 15 3.5465 -3.3245 4.5234 3.2791 -4.0773 6.1226 1.9135 0.2177 -1.9214 -1.358 -0.1891 2.0129 2.7915 0.4665 -1.7244 1.8912 0.0716 -0.4383 0.4427 0.1235 2.899 11.8761 -72.0556 46.6511 16 7.2677 1.6417 -0.7382 5.3443 -1.6237 3.6715 -0.0053 0.2725 -0.1663 -0.1222 0.1129 0.5909 0.1454 -0.1935 -0.1076 0.2959 0.0053 -0.0419 0.3736 -0.0074 0.4012 11.7732 -25.2405 31.1338 17 4.0817 2.8877 -1.275 4.0148 -1.0879 1.4521 -0.0953 -0.2203 -0.9212 -0.0517 0.031 0.1469 0.2863 -0.2313 0.0643 0.3344 0.0389 -0.0166 0.4657 0.0803 0.8738 5.0051 -45.0853 42.0354 18 6.4534 -1.5647 2.7489 7.9991 -7.7805 11.1556 -0.3454 -0.7646 -0.6252 -0.1558 0.1043 0.2666 0.7256 -0.5563 0.241 0.4482 -0.023 -0.0038 0.5673 0.0909 1.1785 -3.5392 -55.617 50.5203
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 A28 - 148 2 X-RAY DIFFRACTION 2 A149 - 219 3 X-RAY DIFFRACTION 3 A220 - 286 4 X-RAY DIFFRACTION 4 B28 - 175 5 X-RAY DIFFRACTION 5 B176 - 197 6 X-RAY DIFFRACTION 6 B198 - 284 7 X-RAY DIFFRACTION 7 D1 - 105 8 X-RAY DIFFRACTION 8 D106 - 157 9 X-RAY DIFFRACTION 9 D158 - 211 10 X-RAY DIFFRACTION 10 E1 - 80 11 X-RAY DIFFRACTION 11 E81 - 137 12 X-RAY DIFFRACTION 12 E138 - 217 13 X-RAY DIFFRACTION 13 F1 - 105 14 X-RAY DIFFRACTION 14 F106 - 188 15 X-RAY DIFFRACTION 15 F189 - 211 16 X-RAY DIFFRACTION 16 G1 - 80 17 X-RAY DIFFRACTION 17 G81 - 172 18 X-RAY DIFFRACTION 18 G173 - 216