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 REFMAC5.7.0029精密化 Show PDB_EXTRACT3.11 データ抽出 Show HKL-3000データ収集 HKL-3000データ削減 HKL-3000データスケーリング MOLREP位相決定
精密化 構造決定の手法 : 分子置換開始モデル : pdb entry 3NB0解像度 : 2.77→48.41 Å / Cor.coef. Fo :Fc : 0.941 / Cor.coef. Fo :Fc free : 0.916 / Occupancy max : 1 / Occupancy min : 0.5 / SU B : 25.257 / SU ML : 0.235 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.701 / ESU R Free : 0.316 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD / 詳細 : HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUTRfactor 反射数 %反射 Selection details Rfree 0.2411 5074 5 % RANDOM Rwork 0.2007 - - - obs 0.2027 102101 98.68 % - all - 103467 - -
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 : 170.3 Å2 / Biso mean : 68.2819 Å2 / Biso min : 32.53 Å2 Baniso -1 Baniso -2 Baniso -3 1- -3.38 Å2 -0 Å2 0 Å2 2- - 9.56 Å2 0 Å2 3- - - -6.18 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.77→48.41 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 20603 0 216 0 20819
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.008 0.019 21324 X-RAY DIFFRACTION r_angle_refined_deg1.256 1.956 28903 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.37 5 2546 X-RAY DIFFRACTION r_dihedral_angle_2_deg36.216 23.498 1075 X-RAY DIFFRACTION r_dihedral_angle_3_deg18.839 15 3583 X-RAY DIFFRACTION r_dihedral_angle_4_deg19.347 15 164 X-RAY DIFFRACTION r_chiral_restr0.087 0.2 3144 X-RAY DIFFRACTION r_gen_planes_refined0.005 0.021 16297
Refine LS restraints NCS Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (7 x 16) 大きな表を隠す Ens-ID Dom-ID Auth asym-ID 数 タイプ Rms dev position (Å)Weight position 1 1 A2528 MEDIUM POSITIONAL0.43 0.5 1 2 B2528 MEDIUM POSITIONAL0.38 0.5 1 3 C2528 MEDIUM POSITIONAL0.45 0.5 1 4 D2528 MEDIUM POSITIONAL0.38 0.5 1 1 A2528 MEDIUM THERMAL4.82 2 1 2 B2528 MEDIUM THERMAL8.69 2 1 3 C2528 MEDIUM THERMAL5.67 2 1 4 D2528 MEDIUM THERMAL8.22 2 2 1 A2598 MEDIUM POSITIONAL0.29 0.5 2 2 B2598 MEDIUM POSITIONAL0.32 0.5 2 3 C2598 MEDIUM POSITIONAL0.35 0.5 2 4 D2598 MEDIUM POSITIONAL0.32 0.5 2 1 A2598 MEDIUM THERMAL2.17 2 2 2 B2598 MEDIUM THERMAL2.4 2 2 3 C2598 MEDIUM THERMAL2.32 2 2 4 D2598 MEDIUM THERMAL2.08 2
LS精密化 シェル 解像度 : 2.768→2.84 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.347 359 - Rwork 0.279 6544 - all - 6903 - obs - - 91.45 %
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 6.4724 -0.063 -0.4427 3.4405 0.5289 2.6689 0.0964 1.0331 0.9991 -0.8933 0.027 -0.2037 -0.7651 0.0564 -0.1234 0.8328 0.0824 0.134 0.2098 0.2401 0.5239 77.1341 67.5167 141.6572 2 2.8708 -1.0869 0.2486 2.0899 0.3185 1.3413 0.2806 0.3301 0.0071 -0.073 -0.0083 -0.3254 -0.1276 0.4487 -0.2724 0.4756 0.0891 0.0099 0.4005 0.07 0.4828 80.0918 50.6217 146.7869 3 1.0687 -0.2174 0.7458 0.3341 -0.1796 0.9067 0.0444 0.0766 -0.2215 -0.0323 0.046 -0.0681 0.1911 0.2494 -0.0904 0.5329 0.1542 -0.0368 0.3374 -0.0678 0.664 59.5578 37.4718 111.8038 4 0.6886 0.7187 1.2197 0.8538 1.1351 2.9491 0.1196 -0.1647 -0.1033 0.0712 -0.1131 0.0362 0.1208 -0.2723 -0.0065 0.5578 0.1677 -0.0886 0.3695 0.0654 0.6172 61.1504 40.3775 144.2442 5 5.1073 -0.2011 1.4472 4.0499 -0.4453 2.2543 -0.4704 -0.5766 0.9378 0.8372 0.0492 -1.1481 -0.3402 -0.0354 0.4212 0.5232 0.0152 -0.4073 0.0789 -0.085 1.004 28.9096 105.2138 86.2858 6 2.5272 -1.1372 0.3188 2.4396 -0.1678 0.664 -0.1071 0.3482 0.5771 -0.1604 -0.0956 -0.242 -0.2618 0.1073 0.2027 0.4336 0.0047 -0.0397 0.0653 0.1032 0.7013 18.9009 99.5837 72.6217 7 0.9268 -0.3693 0.3224 0.6072 -0.2464 0.8097 0.0115 0.0416 -0.0683 -0.0718 0.0731 -0.0347 0.1149 -0.0525 -0.0846 0.4402 0.0254 -0.0021 0.1706 -0.0439 0.497 23.4965 58.5775 85.8175 8 1.154 -0.5298 0.1669 3.7998 0.0053 0.6665 0.0128 0.5985 0.4471 -0.5249 -0.0573 -0.5773 -0.041 0.1336 0.0445 0.4785 0.0228 0.1027 0.3385 0.165 0.6261 29.6151 82.262 64.0816 9 4.6607 0.5614 0.2212 3.5456 0.1758 2.9169 0.1427 -0.93 -1.0837 0.4656 -0.2047 0.002 0.7206 0.1109 0.0619 0.4764 0.0281 0.0875 0.2592 0.2566 0.6013 63.9979 25.2319 65.1168 10 5.1135 0.8111 -0.2486 2.0256 0.4672 1.4868 0.0024 -0.3304 -0.4481 -0.1132 0.0883 -0.3135 0.1659 0.4774 -0.0908 0.4169 0.1606 0.0429 0.3904 0.0378 0.4117 74.2892 37.3682 57.0473 11 0.7502 -0.1607 -0.4924 0.1806 0.248 1.1481 -0.0196 -0.0273 0.0784 0.0316 0.0848 -0.1143 -0.0856 0.4091 -0.0652 0.4586 0.0212 0.014 0.4156 -0.0928 0.6182 65.0932 60.4132 90.0036 12 0.5524 -0.2774 -0.1554 2.0541 1.8254 2.4122 0.0107 0.0826 0.1234 -0.3036 -0.1428 0.1099 -0.3083 0.0698 0.1322 0.4732 0.025 0.063 0.4515 -0.0167 0.4921 63.2551 55.8959 58.6306 13 3.6255 -0.5909 -0.2195 4.3876 0.844 2.2841 -0.0207 0.5033 -0.9521 -0.6752 0.0795 0.1532 0.3273 -0.2198 -0.0588 1.0635 -0.3673 0.0776 0.2533 -0.0741 1.019 6.0112 16.5413 117.9623 14 3.0261 -0.0001 0.8539 1.8487 0.6031 0.9973 -0.0784 -0.5477 -0.5709 0.3749 -0.0661 0.6435 0.5337 -0.6421 0.1445 0.8828 -0.3933 0.1374 0.6282 0.1749 1.0064 1.7474 25.4139 132.2947 15 1.2427 0.0241 -0.4118 0.2597 -0.0141 1.2864 -0.0241 -0.2 -0.0131 0.0204 0.0538 -0.0571 0.0122 -0.1031 -0.0297 0.4498 0.0591 -0.0267 0.2083 -0.0254 0.4938 24.5672 59.7326 117.7317 16 1.7391 0.7306 -0.1099 1.9695 -0.1895 1.5767 -0.1213 -0.5492 -0.6598 0.4057 0.0873 -0.196 0.5818 -0.319 0.034 0.7099 -0.0053 0.016 0.548 0.2287 0.6656 19.7219 35.734 139.3985
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 A2 - 140 2 X-RAY DIFFRACTION 2 A141 - 277 3 X-RAY DIFFRACTION 3 A278 - 533 4 X-RAY DIFFRACTION 4 A534 - 639 5 X-RAY DIFFRACTION 5 B2 - 140 6 X-RAY DIFFRACTION 6 B141 - 277 7 X-RAY DIFFRACTION 7 B278 - 533 8 X-RAY DIFFRACTION 8 B534 - 639 9 X-RAY DIFFRACTION 9 C2 - 141 10 X-RAY DIFFRACTION 10 C142 - 277 11 X-RAY DIFFRACTION 11 C278 - 533 12 X-RAY DIFFRACTION 12 C534 - 639 13 X-RAY DIFFRACTION 13 D2 - 141 14 X-RAY DIFFRACTION 14 D142 - 278 15 X-RAY DIFFRACTION 15 D279 - 533 16 X-RAY DIFFRACTION 16 D534 - 639