ソフトウェア 名称 バージョン 分類 REFMAC精密化 Aimless0.5.1データスケーリング PDB_EXTRACT3.22 データ抽出 PHASER位相決定 iMOSFLMデータ削減
精密化 構造決定の手法 : 分子置換 / 解像度 : 2.4→94.93 Å / Cor.coef. Fo :Fc : 0.933 / Cor.coef. Fo :Fc free : 0.905 / WRfactor Rfree : 0.2146 / WRfactor Rwork : 0.1761 / FOM work R set : 0.761 / SU B : 24.684 / SU ML : 0.269 / SU R Cruickshank DPI : 0.9156 / SU Rfree : 0.3061 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.916 / ESU R Free : 0.306 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDEDRfactor 反射数 %反射 Selection details Rfree 0.2548 2041 4.9 % RANDOM Rwork 0.2121 - - - obs 0.2142 39610 92.79 % -
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 : 74.48 Å2 / Biso mean : 37.01 Å2 / Biso min : 9.05 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.71 Å2 0 Å2 -0.01 Å2 2- - -0.16 Å2 0 Å2 3- - - -0.5 Å2
精密化ステップ サイクル : final / 解像度 : 2.4→94.93 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 8814 0 4 246 9064 Biso mean - - 42.17 29.87 - 残基数 - - - - 1198
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.016 0.019 9065 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 8500 X-RAY DIFFRACTION r_angle_refined_deg1.661 1.972 12349 X-RAY DIFFRACTION r_angle_other_deg1.017 3 19634 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.417 5 1198 X-RAY DIFFRACTION r_dihedral_angle_2_deg40.05 24.107 336 X-RAY DIFFRACTION r_dihedral_angle_3_deg15.512 15 1382 X-RAY DIFFRACTION r_dihedral_angle_4_deg14.24 15 45 X-RAY DIFFRACTION r_chiral_restr0.089 0.2 1456 X-RAY DIFFRACTION r_gen_planes_refined0.007 0.021 10201 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 1756
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 A18434 0.05 1 2 B18434 0.05 2 1 A18224 0.05 2 2 C18224 0.05 3 1 A18418 0.05 3 2 D18418 0.05 4 1 B18190 0.05 4 2 C18190 0.05 5 1 B18304 0.06 5 2 D18304 0.06 6 1 C18326 0.05 6 2 D18326 0.05
LS精密化 シェル 解像度 : 2.4→2.462 Å / Rfactor Rfree error : 0 / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.351 148 - Rwork 0.317 2994 - all - 3142 - obs - - 95.65 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 16) 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 1.9612 0.3392 -1.083 2.6204 -1.6445 5.0347 0.1271 0.1039 0.0432 -0.2367 -0.0369 0.2997 -0.183 -0.3793 -0.0902 0.0704 0.1067 -0.055 0.454 -0.04 0.0875 -6.1801 8.6854 -21.6124 2 2.7687 -0.8764 -0.1369 4.0934 -0.4638 2.0795 -0.0424 0.1507 0.0972 -0.3459 -0.0856 0.086 -0.0423 -0.2239 0.128 0.0427 0.0273 -0.0222 0.4257 -0.0321 0.0203 -0.6659 -3.1576 -33.7665 3 2.1514 0.5801 -0.0251 1.5125 0.5839 1.6567 -0.009 0.2245 0.3008 -0.2471 -0.0619 -0.1971 -0.3182 0.3725 0.0709 0.1609 0.0282 -0.0106 0.5769 0.1254 0.1403 12.3814 13.7144 -32.961 4 1.0864 -0.5582 -0.2527 5.611 -1.7021 2.8981 -0.0903 -0.3427 0.3532 0.5559 -0.1786 -0.3782 -0.7072 0.263 0.2689 0.1998 0.0191 -0.1135 0.4409 -0.048 0.1643 6.9478 11.697 -10.6038 5 1.6082 -0.0511 0.1571 2.9593 -0.1536 2.3326 0.0326 -0.1701 -0.329 -0.1534 0.1891 0.446 0.5227 -0.5741 -0.2216 0.1254 -0.0956 -0.0692 0.5939 0.0688 0.146 -2.1892 -26.5504 -15.3071 6 3.3917 -0.7278 0.0561 2.0333 -1.513 1.7842 -0.0432 -0.1641 0.0226 0.2122 -0.0641 -0.1232 0.0589 0.0724 0.1074 0.1072 0.0007 -0.009 0.3451 -0.0107 0.0086 10.9896 -15.6589 -7.0796 7 2.772 -0.4947 2.5326 0.8781 -0.9909 3.5823 0.2937 0.2191 -0.4257 -0.2268 -0.1305 -0.0215 0.7258 0.3133 -0.1632 0.2254 0.0729 0.0193 0.422 -0.0166 0.1156 14.7195 -31.8186 -21.3297 8 4.2574 -7.3295 1.7639 13.0117 -3.3578 1.0201 0.3539 0.1824 -0.2774 -0.5572 -0.4137 0.198 0.1456 0.2336 0.0598 0.4599 0.0853 -0.1336 0.4764 -0.085 0.3185 11.7895 -31.9628 -35.8953 9 3.5913 -2.1338 0.3285 5.1373 -1.9952 2.0652 0.0034 0.1076 0.2545 0.1105 -0.2432 -0.6432 -0.2597 0.5564 0.2398 0.0544 -0.1111 -0.037 0.8926 0.1635 0.1358 48.2891 7.5279 -43.9409 10 2.1574 -0.7689 0.1004 1.9427 -1.4244 2.6649 -0.1056 0.0702 0.3242 0.3276 -0.0346 -0.1543 -0.5366 0.5979 0.1402 0.1246 -0.1265 -0.0544 0.8355 0.0782 0.0709 43.5513 8.5898 -25.5286 11 3.2669 -0.313 -1.755 1.8318 1.1028 9.0024 -0.0823 -0.0178 0.2077 0.2956 -0.0075 0.0649 -0.3217 0.1163 0.0898 0.1427 -0.0183 -0.0397 0.4527 0.1353 0.1321 30.3648 13.0498 -35.697 12 3.2415 -1.9271 0.4476 2.6007 -0.4528 2.7151 0.2408 0.7089 -0.221 -0.373 -0.2109 0.3494 -0.0219 0.4489 -0.0299 0.057 0.0139 -0.0507 0.8028 0.0803 0.0634 31.8796 1.6417 -48.798 13 3.7322 1.0193 -0.2897 3.7671 -1.5021 2.1731 0.0519 -0.1584 -0.0291 0.101 -0.1867 -0.5264 0.0534 0.5403 0.1348 0.037 0.1038 -0.0228 0.786 0.0582 0.0954 55.8449 -16.8885 -14.4301 14 4.7191 -1.6436 -0.2994 2.7558 -0.9793 1.8665 0.1128 0.3061 -0.19 -0.2986 -0.2682 -0.0505 0.2607 0.4003 0.1555 0.0625 0.1552 0.0222 0.7214 0.0434 0.0205 46.4028 -19.4218 -30.523 15 3.1631 0.6221 1.3291 1.9277 0.319 4.1443 0.0725 0.0803 -0.2729 -0.0839 -0.0843 0.1293 0.2575 0.2101 0.0118 0.0635 0.1373 -0.0031 0.4794 0.0378 0.0667 36.356 -26.3883 -12.0937 16 2.4628 -0.1027 -1.5677 4.1615 -3.2251 5.9292 0.329 -0.3265 0.1271 0.9005 -0.2344 0.4783 -0.6416 0.6353 -0.0946 0.3278 -0.1133 0.1332 0.6911 -0.0158 0.1485 44.6411 -6.5622 -4.2815
精密化 TLSグループ 大きな表を表示 (5 x 16) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A8 - 76 2 X-RAY DIFFRACTION 2 A77 - 178 3 X-RAY DIFFRACTION 3 A179 - 255 4 X-RAY DIFFRACTION 4 A256 - 305 5 X-RAY DIFFRACTION 5 B8 - 105 6 X-RAY DIFFRACTION 6 B106 - 200 7 X-RAY DIFFRACTION 7 B201 - 284 8 X-RAY DIFFRACTION 8 B285 - 304 9 X-RAY DIFFRACTION 9 C8 - 88 10 X-RAY DIFFRACTION 10 C89 - 180 11 X-RAY DIFFRACTION 11 C181 - 228 12 X-RAY DIFFRACTION 12 C229 - 304 13 X-RAY DIFFRACTION 13 D8 - 84 14 X-RAY DIFFRACTION 14 D85 - 178 15 X-RAY DIFFRACTION 15 D179 - 254 16 X-RAY DIFFRACTION 16 D255 - 306