ソフトウェア 名称 バージョン 分類 NB DENZOデータ削減 Show SCALEPACKデータスケーリング Show REFMACrefmac_5.5.0102精密化 Show PDB_EXTRACT3.004 データ抽出 Show SBC-Collectデータ収集 HKL-3000データ削減 PHASER位相決定
精密化 解像度 : 2.3→40.6 Å / Cor.coef. Fo :Fc : 0.942 / Cor.coef. Fo :Fc free : 0.924 / SU B : 12.582 / SU ML : 0.146 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.267 / ESU R Free : 0.215 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD / 詳細 : HYDROGENS HAVE BEEN ADDED IN THERfactor 反射数 %反射 Selection details Rfree 0.247 1080 5.1 % RANDOM Rwork 0.206 - - - obs 0.208 20987 99 % -
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 : 41.31 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 : 2.3→40.6 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2638 0 23 82 2743
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_d0.011 0.022 2694 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.367 2.002 3627 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg5.314 5 341 X-RAY DIFFRACTION r_dihedral_angle_2_deg31.054 22.336 107 X-RAY DIFFRACTION r_dihedral_angle_3_deg17.715 15 506 X-RAY DIFFRACTION r_dihedral_angle_4_deg20.616 15 28 X-RAY DIFFRACTION r_chiral_restr0.096 0.2 428 X-RAY DIFFRACTION r_gen_planes_refined0.004 0.02 1937 X-RAY DIFFRACTION r_gen_planes_otherX-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_it0.596 1.5 1691 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it1.119 2 2710 X-RAY DIFFRACTION r_scbond_it1.722 3 1003 X-RAY DIFFRACTION r_scangle_it2.925 4.5 915 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 : 2.3→2.36 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.283 77 - Rwork 0.243 1429 - obs - - 97.86 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 34) 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 1.5489 1.2203 -0.7335 1.3596 0.9654 3.1063 0.1094 -0.0395 -0.0299 0.0963 -0.1192 -0.0331 -0.1107 -0.0847 0.0098 0.2606 0.0179 -0.0302 0.2471 0.0416 0.1982 10.559 -15.0813 -9.6901 2 1.1943 2.2339 -0.2736 15.0177 6.7031 16.398 0.0706 0.153 0.1622 0.1183 0.012 -0.3994 -0.8058 0.8227 -0.0826 0.2835 -0.0674 -0.0169 0.3016 0.0362 0.2465 15.4574 -7.6051 -9.5749 3 1.8035 -2.1499 -3.0647 8.3769 -2.7635 6.2985 -0.0121 -0.5425 0.3048 -0.199 -0.2071 -0.7223 -0.4054 0.6589 0.2192 0.2674 0.0022 -0.0944 0.341 -0.0895 0.3091 16.4786 -11.9627 -1.2439 4 24.4751 2.0293 -1.9095 21.6616 5.3349 14.327 -0.5072 -1.8385 0.1434 -1.5066 -0.1458 -0.8837 0.3269 1.1844 0.653 0.0631 0.2341 0.1225 0.7515 0.2532 0.2114 25.3295 -25.1817 4.2196 5 8.7174 4.9174 1.8809 10.1284 -2.4591 9.9858 -0.2264 0.1537 -0.4891 -0.9005 -0.0267 -1.5233 1.1317 1.0342 0.2532 0.5005 0.4097 0.1759 0.4032 0.0373 0.2519 19.7339 -31.013 -1.2764 6 2.815 -2.0444 0.5369 10.785 0.1559 4.208 -0.0781 -0.0162 -0.029 0.0508 -0.0419 0.1468 0.2302 0.4539 0.12 0.3223 0.0853 0.0476 0.3002 0.0391 0.1762 12.3712 -25.1431 4.6254 7 2.3142 -5.4099 -6.3764 15.0411 3.3716 -5.9249 -0.1728 -1.01 0.0952 0.4708 0.3234 0.6701 -0.2182 0.1933 -0.1506 0.7002 0.1823 -0.0576 0.3588 -0.251 0.446 8.9781 -8.3695 8.215 8 5.6086 -1.8727 2.7084 4.8985 4.5706 5.4161 -0.0588 0.4323 0.3104 0.3196 -0.1273 -0.0562 -0.2103 -0.0797 0.1861 0.407 0.0579 0.0354 0.2637 0.0656 0.2103 10.7543 -13.0986 -2.9756 9 1.8668 -5.788 -4.5707 9.624 8.4315 14.1735 0.0243 -0.1115 0.183 -0.0228 0.1544 -0.2148 0.245 0.3547 -0.1787 0.3187 0.0192 -0.0117 0.2813 0.048 0.2255 6.7399 -24.0453 -3.539 10 0.1871 0.0163 -0.1193 1.1436 -0.2735 3.9193 0.0026 0.0917 0.0124 0.2017 0.0646 0.1149 -0.3591 -0.4582 -0.0672 0.2341 0.0126 0 0.2836 0.0269 0.2272 4.8961 -16.463 -6.4948 11 17.581 2.8668 0.9706 6.0997 -3.6567 2.378 -0.3523 0.4653 0.0766 -0.51 0.0231 -0.463 0.0681 0.3299 0.3293 0.22 -0.0049 0.0435 0.3052 0.0089 0.2684 22.206 -18.2866 -23.4437 12 10.7518 17.8686 -3.2039 20.3863 -4.2019 3.5612 -0.4365 -0.1625 -0.1855 -0.4263 -0.2205 -0.5282 0.7235 0.7958 0.657 0.2337 0.2648 0.0411 0.4241 0.0437 0.5604 26.0738 -25.9593 -21.3232 13 13.5399 -2.6266 -9.57 7.5614 -0.5789 6.6687 -0.1988 -0.635 0.0069 0.1865 0.0079 -0.6201 0.1693 0.3954 0.1909 0.2609 0.0033 -0.0581 0.2752 0.0021 0.2425 13.4852 -28.1327 -13.9631 14 3.8067 2.43 -0.4252 3.7932 -2.6037 2.6346 0.0398 -0.088 0.3855 0.0209 0.0805 0.3552 -0.1412 0.071 -0.1203 0.2293 0.0197 0.009 0.3022 -0.0187 0.2416 3.6103 -16.0422 -14.518 15 3.8429 -3.3601 -4.9865 -8.2118 -5.3262 2.5058 -0.4317 0.5711 0.8793 -0.3841 0.1922 -0.7442 0.4275 0.5968 0.2394 0.2219 -0.2706 0.0108 0.6987 0.3671 0.7898 14.964 -5.5605 -22.2175 16 16.5452 6.8146 -11.4668 5.5653 -6.2498 10.0305 0.263 0.4808 -0.0539 0.1738 -0.1657 0.677 -0.5766 0.6826 -0.0973 0.2153 -0.0054 -0.0491 0.3034 -0.0075 0.4163 10.3697 -4.1599 -17.3162 17 29.5862 7.9115 -24.7624 7.7878 5.4258 18.1338 0.8232 0.5252 0.1426 -0.147 -0.2312 0.1472 -1.4559 -0.6455 -0.592 0.3142 0.1983 0.0681 0.231 0.1022 0.6445 2.3226 -3.9282 -10.9934 18 3.4666 -0.2327 0.1352 0.0192 1.6941 4.1718 0.0832 0.3953 0.0947 0.0023 0.0929 -0.0355 -0.1308 -0.0083 -0.1761 0.186 -0.0098 0.0013 0.3226 0.0497 0.2406 -0.2867 -23.7487 -28.9242 19 3.4613 2.9487 1.3948 11.3738 -7.6974 23.3785 0.1457 -0.3519 0.3337 0.2472 0.2287 0.3661 -0.9464 -0.9246 -0.3743 0.2017 0.0379 0.0266 0.3958 -0.0144 0.2726 -7.3542 -19.6555 -30.0783 20 -1.0006 -1.8622 5.0541 7.6831 -2.1847 25.2971 -0.3273 0.11 0.3272 -0.3716 0.1548 0.292 -1.3924 -0.1025 0.1725 0.2859 -0.0209 -0.0507 0.3185 0.0552 0.3518 -6.8978 -17.1704 -37.9348 21 0.1531 0.5038 0.1693 1.72 -0.3205 2.7386 0.0344 0.1866 -0.1039 -0.0925 0.057 0.3829 -0.1197 -0.2128 -0.0914 0.1488 0.0142 -0.0341 0.3972 0.008 0.3432 -6.6563 -30.2575 -34.6481 22 9.2314 1.5423 -1.5249 7.2068 -1.0892 7.4405 0.1193 -0.1014 -0.789 -0.3485 -0.019 0.6833 0.119 -0.9612 -0.1003 0.0406 -0.1439 0.0275 0.4023 -0.0255 0.4646 -12.4158 -43.3814 -26.5895 23 7.1018 -2.9195 -1.7189 5.5918 0.868 1.4949 0.0266 -0.135 -0.3213 0.3954 -0.0083 0.227 0.1288 -0.2717 -0.0183 0.1877 -0.0651 0.0287 0.326 -0.0013 0.3439 -4.5588 -42.8352 -22.7309 24 6.6901 -0.0066 1.7728 3.799 -1.3405 17.2348 0.2642 0.4518 -0.456 -0.1847 -0.1848 -0.1132 0.822 0.033 -0.0793 0.179 -0.0002 0.0117 0.2871 -0.0531 0.2949 0.571 -39.0706 -32.1528 25 6.2725 9.0233 -2.927 26.0285 -7.2077 4.9562 -0.3115 0.5135 -0.5495 -1.2827 -0.0242 -0.462 0.3658 -0.0524 0.3357 0.1558 0.059 -0.0367 0.6258 -0.1078 0.2175 0.4151 -32.1584 -44.4962 26 4.2573 -1.1463 3.9603 2.2483 -1.9163 7.0887 0.0262 0.1916 -0.3786 -0.0317 -0.0024 0.1258 0.1105 -0.0171 -0.0238 0.1646 -0.0256 0.0142 0.3234 -0.0291 0.267 1.8899 -30.3813 -29.061 27 14.6316 -8.3658 -8.8228 4.2965 8.5244 5.0329 -0.2835 1.6642 -1.3301 1.0433 0.3643 0.3138 0.1209 0.6268 -0.0808 0.0481 0.0199 -0.0645 0.6713 -0.1292 0.4068 8.1281 -35.0702 -33.3118 28 2.9661 -0.8409 -0.1077 5.52 5.7005 5.9118 -0.014 0.5232 0.0061 -0.125 0.3611 -0.5558 -0.3054 0.5947 -0.347 0.1631 -0.0342 0.0123 0.4482 0.0466 0.2635 6.1923 -24.8662 -31.6856 29 22.3154 6.9844 0.5255 6.1567 -3.46 4.0061 -0.3731 -0.2583 0.5722 0.5694 0.4337 0.5845 -0.3784 -0.5387 -0.0606 0.2131 0.0829 0.0931 0.3928 0.0257 0.2665 -9.7837 -18.1531 -14.202 30 17.8173 -8.2989 -1.97 10.1491 0.5952 2.2359 -0.4005 -0.6358 -0.7945 0.6416 0.5478 1.3089 0.5243 -0.558 -0.1473 0.2141 -0.0332 0.1353 0.3924 0.116 0.3729 -10.8429 -27.92 -11.5888 31 10.7558 7.4106 -4.007 4.251 -1.9869 4.3799 -0.1997 -0.0965 -0.4745 -0.1355 -0.0323 -0.2615 0.0675 0.2138 0.232 0.2261 0.0103 -0.0122 0.2977 -0.0219 0.304 1.4406 -30.3826 -17.8931 32 5.9248 -1.903 1.7715 4.1501 -1.5823 2.1977 -0.2949 0.1728 0.5507 0.1978 0.2499 0.063 -0.3415 -0.3224 0.045 0.2255 -0.0017 -0.0065 0.3171 0.0292 0.2189 0.376 -15.4585 -24.3877 33 15.6728 -3.8054 3.8882 13.8652 1.8088 13.3418 -0.8752 -0.028 0.922 0.6465 0.3477 0.6024 -0.6658 0.0644 0.5274 0.3083 -0.0017 -0.0392 0.2912 0.0769 0.2999 -3.5228 -9.5811 -28.5131 34 22.5376 -15.9901 -25.1179 37.0351 13.4529 17.9147 0.3422 -0.1881 -0.0726 -1.3785 -0.2384 -0.0411 -0.8479 0.2924 -0.1038 0.308 -0.2489 -0.0777 0.3827 0.1088 0.2152 4.5449 -13.3817 -35.7526
精密化 TLSグループ 大きな表を表示 (5 x 34) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A9 - 20 2 X-RAY DIFFRACTION 2 A21 - 29 3 X-RAY DIFFRACTION 3 A30 - 42 4 X-RAY DIFFRACTION 4 A43 - 54 5 X-RAY DIFFRACTION 5 A55 - 64 6 X-RAY DIFFRACTION 6 A65 - 79 7 X-RAY DIFFRACTION 7 A80 - 86 8 X-RAY DIFFRACTION 8 A87 - 93 9 X-RAY DIFFRACTION 9 A94 - 101 10 X-RAY DIFFRACTION 10 A102 - 119 11 X-RAY DIFFRACTION 11 A120 - 129 12 X-RAY DIFFRACTION 12 A130 - 142 13 X-RAY DIFFRACTION 13 A143 - 155 14 X-RAY DIFFRACTION 14 A156 - 165 15 X-RAY DIFFRACTION 15 A166 - 172 16 X-RAY DIFFRACTION 16 A173 - 178 17 X-RAY DIFFRACTION 17 A179 - 185 18 X-RAY DIFFRACTION 18 B8 - 20 19 X-RAY DIFFRACTION 19 B21 - 26 20 X-RAY DIFFRACTION 20 B27 - 31 21 X-RAY DIFFRACTION 21 B32 - 42 22 X-RAY DIFFRACTION 22 B43 - 55 23 X-RAY DIFFRACTION 23 B56 - 68 24 X-RAY DIFFRACTION 24 B69 - 78 25 X-RAY DIFFRACTION 25 B79 - 87 26 X-RAY DIFFRACTION 26 B88 - 100 27 X-RAY DIFFRACTION 27 B101 - 104 28 X-RAY DIFFRACTION 28 B105 - 116 29 X-RAY DIFFRACTION 29 B117 - 127 30 X-RAY DIFFRACTION 30 B128 - 147 31 X-RAY DIFFRACTION 31 B148 - 155 32 X-RAY DIFFRACTION 32 B156 - 171 33 X-RAY DIFFRACTION 33 B172 - 177 34 X-RAY DIFFRACTION 34 B178 - 185