ソフトウェア 名称 バージョン 分類 NB XSCALEデータスケーリング Show PHASER位相決定 Show REFMAC精密化 Show PDB_EXTRACT3.11 データ抽出 Show XDSデータ削減
精密化 構造決定の手法 : 分子置換開始モデル : 1N8I解像度 : 2.1→50 Å / Cor.coef. Fo :Fc : 0.944 / Cor.coef. Fo :Fc free : 0.904 / Occupancy max : 1 / Occupancy min : 0.5 / SU B : 8.877 / SU ML : 0.127 / SU R Cruickshank DPI : 0.2205 / 交差検証法 : THROUGHOUT / ESU R : 0.221 / ESU R Free : 0.188 / 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 0.23423 4292 5 % RANDOM Rwork 0.18078 - - - obs 0.18341 81426 99.7 % -
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 : 23.128 Å2 Baniso -1 Baniso -2 Baniso -3 1- -1.13 Å2 0 Å2 0.05 Å2 2- - 0.04 Å2 0 Å2 3- - - 1.12 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.1→50 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 10599 0 10 866 11475
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_d0.014 0.019 10842 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 7053 X-RAY DIFFRACTION r_angle_refined_deg1.539 1.953 14773 X-RAY DIFFRACTION r_angle_other_deg0.955 3 17228 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.326 5 1408 X-RAY DIFFRACTION r_dihedral_angle_2_deg36.231 24.525 484 X-RAY DIFFRACTION r_dihedral_angle_3_deg13.535 15 1699 X-RAY DIFFRACTION r_dihedral_angle_4_deg19.913 15 71 X-RAY DIFFRACTION r_chiral_restr0.085 0.2 1703 X-RAY DIFFRACTION r_gen_planes_refined0.007 0.021 12319 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 2148 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_itX-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_itX-RAY DIFFRACTION r_scbond_itX-RAY DIFFRACTION r_scangle_itX-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 : 2.1→2.154 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.27 302 - Rwork 0.214 5731 - obs - - 98.95 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 10) 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 1.361 0.2621 0.1145 0.4753 -0.0022 0.4746 0.0531 -0.1352 -0.1462 0.0469 -0.0146 -0.0651 0.0373 0.0083 -0.0384 0.0407 0.0092 -0.0192 0.0191 0.0113 0.0657 47.4632 12.5261 43.6458 2 1.4015 -0.412 -0.0279 0.4638 0.2566 0.2269 0.1099 0.5836 -0.1098 -0.077 -0.1711 0.0728 -0.0396 0.027 0.0612 0.0702 0.0541 -0.0254 0.2973 -0.041 0.0485 41.6908 16.4715 9.122 3 1.1618 0.1454 0.2246 0.1334 -0.0077 0.1947 0.0454 0.0527 -0.1693 0.0111 -0.0073 -0.0104 -0.0019 0.0266 -0.0381 0.0609 0.0142 -0.0051 0.0218 -0.0119 0.1041 42.2091 10.9113 35.646 4 1.0978 -0.0841 0.3599 0.0446 0.0596 1.0728 -0.0141 0.2896 -0.0012 -0.0292 0.0068 -0.0449 -0.1213 0.1133 0.0073 0.0572 -0.0038 0.0337 0.1273 -0.0144 0.0859 58.0916 19.4517 23.9491 5 0.8873 0.2321 -0.0414 1.5266 -0.1035 0.1659 -0.0489 0.0012 0.1358 -0.0958 0.0479 -0.0127 -0.0509 -0.0013 0.001 0.1054 0.0063 -0.0071 0.0029 -0.0041 0.0883 44.5164 38.2681 39.1275 6 1.5046 -0.3541 0.0167 0.6432 -0.0636 0.5235 0.0724 0.2749 -0.1522 -0.1312 -0.0177 -0.0743 0.0307 -0.0335 -0.0547 0.0844 0.0197 0.0061 0.0903 -0.0302 0.0468 2.8903 4.1552 13.3184 7 0.4526 -0.0257 0.0187 0.2543 0.1727 0.8692 0.0605 -0.0978 0.1151 0.0478 -0.0048 0.0136 -0.108 -0.0459 -0.0557 0.0788 0.0125 0.0321 0.0452 -0.0162 0.063 -4.1642 20.759 48.3527 8 0.736 -0.1049 -0.0987 0.229 -0.0324 0.2781 0.0393 0.0342 -0.0032 -0.0045 -0.0063 -0.0134 -0.0144 -0.0554 -0.0329 0.0677 0.0223 0.0073 0.048 0.0095 0.0645 -2.1651 11.5513 28.7707 9 1.0446 0.1934 0.3329 0.4086 0.1862 0.7979 0.0759 -0.045 0.1261 0.0757 -0.0156 0.0624 -0.1032 -0.0915 -0.0603 0.0742 0.0495 0.0448 0.0659 0.0154 0.0862 -15.405 22.3513 38.2442 10 1.0169 -0.2681 0.4696 1.12 -0.1521 0.4811 0.049 0.0997 0.1549 -0.0008 0.01 -0.0545 -0.1713 -0.0673 -0.059 0.1614 0.082 0.0882 0.0609 0.0759 0.1031 -2.201 34.1475 15.5218
精密化 TLSグループ ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A4 - 132 2 X-RAY DIFFRACTION 2 A133 - 285 3 X-RAY DIFFRACTION 3 A286 - 484 4 X-RAY DIFFRACTION 4 A485 - 592 5 X-RAY DIFFRACTION 5 A593 - 729 6 X-RAY DIFFRACTION 6 B3 - 68 7 X-RAY DIFFRACTION 7 B69 - 264 8 X-RAY DIFFRACTION 8 B265 - 524 9 X-RAY DIFFRACTION 9 B525 - 593 10 X-RAY DIFFRACTION 10 B594 - 729