ソフトウェア 名称 バージョン 分類 ADSCQuantumデータ収集 PHASER位相決定 REFMAC5.5.0109精密化 XDSデータ削減 XSCALE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 : 3T4J解像度 : 1.6→19.59 Å / Cor.coef. Fo :Fc : 0.964 / Cor.coef. Fo :Fc free : 0.959 / SU B : 3.473 / SU ML : 0.055 / 交差検証法 : THROUGHOUT / ESU R Free : 0.081 / 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 0.19952 4185 5 % RANDOM Rwork 0.17769 - - - all 0.17879 79213 - - obs 0.17879 79213 100 % -
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 : 21.047 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.81 Å2 0.4 Å2 0 Å2 2- - 0.81 Å2 0 Å2 3- - - -1.21 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.6→19.59 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4205 0 39 549 4793
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_d0.012 0.022 4557 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 3104 X-RAY DIFFRACTION r_angle_refined_deg1.415 1.958 6214 X-RAY DIFFRACTION r_angle_other_deg0.912 3 7552 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.423 5 583 X-RAY DIFFRACTION r_dihedral_angle_2_deg33.487 23.586 237 X-RAY DIFFRACTION r_dihedral_angle_3_deg12.507 15 785 X-RAY DIFFRACTION r_dihedral_angle_4_deg15.075 15 40 X-RAY DIFFRACTION r_chiral_restr0.089 0.2 679 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.021 5171 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 983 X-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_it0.707 1.5 2732 X-RAY DIFFRACTION r_mcbond_other0.213 1.5 1090 X-RAY DIFFRACTION r_mcangle_it1.234 2 4448 X-RAY DIFFRACTION r_scbond_it1.996 3 1825 X-RAY DIFFRACTION r_scangle_it3.144 4.5 1735 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 : 1.6→1.641 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.287 345 - Rwork 0.275 5668 - obs - - 99.97 %
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 4.9323 0.8161 -4.7316 14.3546 -0.8522 7.9296 -0.0984 -1.5228 -0.0905 1.9154 0.1152 -0.2869 0.061 2.3021 -0.0168 0.4588 -0.027 -0.046 1.1056 0.1399 0.1953 -4.4227 6.5715 66.2369 2 0.1029 0.0531 -0.8138 0.0975 -1.3734 21.7833 -0.0432 -0.1027 -0.032 0.0094 -0.0215 0.0103 0.3487 -0.114 0.0647 0.1282 -0.0446 0.0154 0.2316 0.0478 0.1539 -5.2304 9.8322 35.3936 3 2.2762 0.3926 0.4379 1.254 0.0217 1.4656 0.0935 -0.0865 0.1107 -0.0362 -0.0951 0.0657 -0.0697 -0.2291 0.0016 0.0507 0.036 0.0044 0.1624 0.0268 0.1292 -3.5408 19.4745 15.731 4 4.0115 -0.8554 0.4979 4.9113 0.2621 11.9123 0.0188 0.0411 0.2288 -0.1096 -0.1048 -0.0401 -0.6385 0.136 0.0861 0.1091 0.0226 0.0273 0.1184 0.0407 0.1696 10.7154 29.5053 10.7514 5 2.6379 0.1736 -0.4112 2.3436 0.5402 2.2283 0.0227 -0.1267 0.1795 0.1951 -0.0319 -0.1976 -0.2113 0.1213 0.0092 0.061 0.0107 0.0002 0.1569 0.0249 0.1046 10.3658 22.1892 20.0244 6 2.2618 -0.9913 -1.6184 3.0091 2.2916 5.2219 0.0561 0.0093 -0.1442 0.2441 -0.1203 0.1034 0.2113 -0.0844 0.0642 0.0346 0.0072 0.0056 0.1455 0.0683 0.1285 7.0996 13.2558 22.5372 7 10.1345 7.0254 -13.2859 5.4096 -8.9913 17.5184 0.4191 0.1263 0.4188 0.3596 0.0571 0.3892 -0.5125 -0.2241 -0.4763 0.209 -0.0257 0.0615 0.3105 0.0139 0.2239 -6.3271 20.9351 44.3391 8 8.3044 -2.3536 -4.9843 3.9842 2.5049 6.3448 0.0436 -0.4804 0.3729 0.2661 0.0554 -0.2547 -0.0412 0.466 -0.099 0.2033 -0.0307 -0.0126 0.3188 0.0464 0.1673 7.777 15.5652 45.7426 9 23.8903 -38.5812 30.4135 79.7038 -42.3415 41.6972 -0.2297 0.267 0.6521 -0.7217 0.5822 -2.4178 -1.0524 0.7652 -0.3525 0.6422 -0.4038 0.381 1.1784 0.0108 1.6909 5.8693 17.9828 59.3535 10 4.2052 -0.6421 -5.0395 1.1823 0.6599 11.0474 -0.0304 -0.4153 -0.1339 0.2522 -0.0854 -0.1095 0.4109 0.3649 0.1158 0.1466 -0.0116 -0.0044 0.2882 0.0826 0.1629 4.8953 9.4119 45.2097 11 5.2865 -0.0409 0.4715 7.1503 -4.6544 14.1708 0.0561 -0.5514 -0.3004 0.4791 0.0665 0.2664 0.3218 -0.053 -0.1226 0.1985 0.0275 -0.0254 0.2706 0.0448 0.164 -16.4761 -11.7365 52.7108 12 0.2339 -0.5681 0.398 10.7158 -11.8241 13.3237 -0.0903 -0.076 0.011 0.312 -0.132 -0.2263 -0.2224 0.2476 0.2223 0.1277 -0.0066 -0.0463 0.2531 0.0256 0.1326 -16.2877 4.3873 30.2546 13 3.773 0.3717 -0.1991 3.0333 -0.0965 2.5471 0.1205 0.1132 0.023 -0.1456 -0.1685 -0.174 -0.0394 0.0665 0.048 0.0187 0.0305 -0.0074 0.1919 0.0328 0.1014 -15.9789 9.9968 12.7128 14 5.2977 -0.2522 0.3112 6.9889 0.1248 6.4838 -0.0741 0.4 0.1844 -0.6227 0.0884 -0.109 -0.0671 0.1612 -0.0142 0.0808 0.0428 -0.0222 0.2599 0.0011 0.0958 -32.2421 8.6908 1.3971 15 5.4683 -0.0544 2.1206 1.684 -0.7093 1.5607 0.1448 0.1618 -0.4035 -0.0865 -0.06 0.0296 0.2529 -0.0453 -0.0849 0.0924 0.0226 0.0085 0.2524 0.0064 0.1086 -30.4947 2.3874 8.3712 16 2.3475 -1.4884 0.5292 3.9147 -1.4127 2.3112 -0.0096 -0.0989 0.0929 0.2898 -0.0142 -0.0196 -0.0277 0.0497 0.0238 0.0387 0.0099 -0.0186 0.232 0.0149 0.0858 -28.631 6.9609 22.0102 17 4.8142 -1.7412 1.6035 2.9921 -0.4993 2.7831 0.0663 -0.025 -0.5577 0.2822 0.0647 0.3273 0.3055 -0.1265 -0.131 0.2471 0.0167 -0.0134 0.262 0.0399 0.2094 -26.5809 -9.9236 38.1692 18 2.0163 -0.9806 1.5946 2.2385 -1.2552 4.3918 -0.1222 -0.2122 -0.0816 0.5167 0.168 0.0651 -0.1949 -0.185 -0.0458 0.1269 0.0282 0.0029 0.2591 0.0509 0.1506 -26.4315 -2.4947 37.4087
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 A127 - 135 2 X-RAY DIFFRACTION 2 A136 - 170 3 X-RAY DIFFRACTION 3 A171 - 210 4 X-RAY DIFFRACTION 4 A211 - 228 5 X-RAY DIFFRACTION 5 A229 - 272 6 X-RAY DIFFRACTION 6 A273 - 325 7 X-RAY DIFFRACTION 7 A326 - 339 8 X-RAY DIFFRACTION 8 A340 - 361 9 X-RAY DIFFRACTION 9 A364 - 369 10 X-RAY DIFFRACTION 10 A370 - 393 11 X-RAY DIFFRACTION 11 B128 - 144 12 X-RAY DIFFRACTION 12 B145 - 166 13 X-RAY DIFFRACTION 13 B167 - 206 14 X-RAY DIFFRACTION 14 B207 - 227 15 X-RAY DIFFRACTION 15 B228 - 259 16 X-RAY DIFFRACTION 16 B260 - 333 17 X-RAY DIFFRACTION 17 B334 - 373 18 X-RAY DIFFRACTION 18 B374 - 393