ソフトウェア 名称 バージョン 分類 MOSFLMデータ削減 SCALA(CCP4 4.2)データスケーリング SOLVE位相決定 RESOLVEモデル構築 REFMAC5.2.0003精密化 CCP4(SCALA)データスケーリング RESOLVE位相決定
精密化 構造決定の手法 : 多波長異常分散 / 解像度 : 2.05→19.99 Å / Cor.coef. Fo :Fc : 0.967 / Cor.coef. Fo :Fc free : 0.95 / SU B : 9.071 / SU ML : 0.121 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / ESU R : 0.16 / ESU R Free : 0.145 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD詳細 : 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS 2. AN UNKNOWN ENTITY BOUND TO CHAIN A WAS ASSIGNED AS UNKNOWN LIGAND, UNL. 3. OCCUPANCY FOR THE NADH BOUND TO CHAIN A WAS SET TO 0.5.Rfactor 反射数 %反射 Selection details Rfree 0.20701 2667 4 % RANDOM Rwork 0.16921 - - - obs 0.17072 63619 99.86 % -
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 : BABINET MODEL WITH MASK原子変位パラメータ Biso mean : 38.75 Å2 Baniso -1 Baniso -2 Baniso -3 1- 2.66 Å2 0 Å2 0 Å2 2- - -0.29 Å2 0 Å2 3- - - -2.37 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.05→19.99 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 6583 0 149 451 7183
拘束条件 大きな表を表示 (5 x 25) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.017 0.022 6879 X-RAY DIFFRACTION r_bond_other_d0.002 0.02 6157 X-RAY DIFFRACTION r_angle_refined_deg1.529 1.971 9369 X-RAY DIFFRACTION r_angle_other_deg0.953 3 14372 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.811 5 839 X-RAY DIFFRACTION r_dihedral_angle_2_deg39.445 25.522 297 X-RAY DIFFRACTION r_dihedral_angle_3_deg14.012 15 1163 X-RAY DIFFRACTION r_dihedral_angle_4_deg21.169 15 22 X-RAY DIFFRACTION r_chiral_restr0.09 0.2 1084 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.02 7503 X-RAY DIFFRACTION r_gen_planes_other0.003 0.02 1261 X-RAY DIFFRACTION r_nbd_refined0.204 0.2 1272 X-RAY DIFFRACTION r_nbd_other0.187 0.2 5905 X-RAY DIFFRACTION r_nbtor_other0.09 0.2 3620 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.147 0.2 397 X-RAY DIFFRACTION r_symmetry_vdw_refined0.322 0.2 8 X-RAY DIFFRACTION r_symmetry_vdw_other0.279 0.2 28 X-RAY DIFFRACTION r_symmetry_hbond_refined0.191 0.2 9 X-RAY DIFFRACTION r_mcbond_it2.181 3 4519 X-RAY DIFFRACTION r_mcbond_other0.32 3 1708 X-RAY DIFFRACTION r_mcangle_it2.779 5 6818 X-RAY DIFFRACTION r_scbond_it5.138 8 2983 X-RAY DIFFRACTION r_scangle_it6.85 11 2551 X-RAY DIFFRACTION r_nbtor_refined0.181 0.2 3399 X-RAY DIFFRACTION r_symmetry_hbond_other0.11 0.2 1
Refine LS restraints NCS Ens-ID : 1 / 数 : 4142 / Refine-ID : X-RAY DIFFRACTION
Dom-ID Auth asym-ID タイプ Rms dev position (Å)Weight position 1 Atight positional0.04 0.05 2 Btight positional0.04 0.05 3 Ctight positional0.04 0.05 1 Atight thermal0.2 0.5 2 Btight thermal0.2 0.5 3 Ctight thermal0.19 0.5
LS精密化 シェル 解像度 : 2.05→2.103 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.341 191 3.92 % Rwork 0.274 4678 - obs - - 99.98 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 9) 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 0.3562 0.0796 0.305 0.2724 0.2935 1.1612 0.0251 -0.0264 -0.0316 0.025 -0.0326 0.0102 0.1643 -0.0896 0.0075 -0.0812 -0.0741 0.0173 0.0115 0.0214 0.0012 25.611 27.796 11.596 2 0.9839 -0.2002 -0.3172 0.8316 -0.4413 2.1822 -0.0025 -0.0255 -0.1117 -0.0067 -0.0366 -0.0084 0.4025 0.1768 0.0392 -0.1022 -0.0018 0.023 -0.0497 0.0125 -0.1084 38.611 24.609 31.698 3 0.4276 0.2853 -0.0521 0.5868 0.0666 0.8746 0.0212 -0.0109 0.0598 -0.0717 -0.0125 0.0106 -0.0804 -0.076 -0.0086 -0.0953 -0.0069 0.0167 -0.0509 0.001 0.0362 28.979 49.292 -10.545 4 1.2777 0.4656 0.0943 2.6229 0.3417 1.7619 0.0212 0.0872 0.2604 -0.3743 0.0901 -0.3405 -0.2961 0.1745 -0.1113 -0.0852 -0.1087 0.1139 -0.1088 -0.0154 0.0949 45.574 65.849 -16.553 5 0.5454 -0.1255 0.058 0.943 -0.2363 0.8501 -0.0183 0.0123 -0.1018 -0.1162 -0.0021 -0.0805 0.2325 -0.0309 0.0204 -0.0064 -0.0455 0.0175 -0.0152 -0.0168 0.013 27.681 19.146 -18.226 6 2.6354 -1.4044 -0.2671 2.47 0.2325 4.0079 0.0607 0.4555 -0.2238 -0.2326 -0.1105 -0.2539 0.4651 0.5624 0.0498 0.1648 0.0787 0.1296 0.1106 -0.0915 0.0945 42.576 3.027 -28.086 7 8.2557 4.4312 8.5026 2.5793 3.527 14.1071 -0.1051 0.1016 -0.2085 0.4158 0.4965 0.2387 0.2893 -0.1555 -0.3914 0.0454 -0.0529 -0.0325 -0.0849 0.0058 0.0918 26.58 20.471 16.305 8 8.9175 7.7681 -5.2295 10.7274 -7.255 4.9068 0.4393 -0.2446 0.2886 -0.3723 -0.3355 0.5652 -0.7425 0.1369 -0.1038 0.0564 -0.1469 0.0032 -0.0438 -0.0444 0.0359 30.743 56.794 -6.351 9 0.8031 2.8784 1.4836 10.3162 5.3173 2.7407 0.1626 0.3316 0.3046 -1.4137 0.1587 -0.6979 0.4936 -0.1702 -0.3213 0.0395 -0.0144 0.1328 0.0498 -0.0175 0.1151 30.228 18.623 -26.723
精密化 TLSグループ 大きな表を表示 (5 x 21) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A0 - 152 2 X-RAY DIFFRACTION 1 A179 - 212 3 X-RAY DIFFRACTION 1 A247 - 267 4 X-RAY DIFFRACTION 2 A153 - 178 5 X-RAY DIFFRACTION 2 A213 - 246 6 X-RAY DIFFRACTION 2 A268 - 280 7 X-RAY DIFFRACTION 3 B1 - 152 8 X-RAY DIFFRACTION 3 B179 - 212 9 X-RAY DIFFRACTION 3 B247 - 267 10 X-RAY DIFFRACTION 4 B153 - 178 11 X-RAY DIFFRACTION 4 B213 - 246 12 X-RAY DIFFRACTION 4 B268 - 280 13 X-RAY DIFFRACTION 5 C0 - 152 14 X-RAY DIFFRACTION 5 C179 - 212 15 X-RAY DIFFRACTION 5 C247 - 267 16 X-RAY DIFFRACTION 6 C153 - 178 17 X-RAY DIFFRACTION 6 C213 - 246 18 X-RAY DIFFRACTION 6 C268 - 280 19 X-RAY DIFFRACTION 7 A300 20 X-RAY DIFFRACTION 8 B300 21 X-RAY DIFFRACTION 9 C300