ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | MOLREP | | 位相決定 | | REFMAC | 5.5.0072精密化 | | PDB_EXTRACT | 3.005 | データ抽出 | | HKL-2000 | | データ収集 | | HKL-2000 | | データ削減 | | HKL-2000 | | データスケーリング | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 1ONC 解像度: 1.7→14.7 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.943 / Occupancy max: 1 / Occupancy min: 1 / SU B: 7.641 / SU ML: 0.106 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.134 / ESU R Free: 0.133 / 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: RESIDUAL ONLY
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.237 | 472 | 4.8 % | RANDOM |
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Rwork | 0.185 | - | - | - |
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obs | 0.187 | 9772 | 95.41 % | - |
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all | - | 10286 | - | - |
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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 |
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原子変位パラメータ | Biso max: 86.54 Å2 / Biso mean: 14.796 Å2 / Biso min: 3.77 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -2.8 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 4.99 Å2 | 0 Å2 |
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3- | - | - | -2.19 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.7→14.7 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 826 | 0 | 26 | 84 | 936 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.015 | 0.022 | 869 | X-RAY DIFFRACTION | r_angle_refined_deg2.221 | 1.975 | 1178 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.348 | 5 | 103 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg36.03 | 24.571 | 35 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.383 | 15 | 153 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg24.598 | 15 | 3 | X-RAY DIFFRACTION | r_chiral_restr0.144 | 0.2 | 130 | X-RAY DIFFRACTION | r_gen_planes_refined0.011 | 0.021 | 621 | X-RAY DIFFRACTION | r_mcbond_it1.579 | 1.5 | 522 | X-RAY DIFFRACTION | r_mcangle_it2.253 | 2 | 858 | X-RAY DIFFRACTION | r_scbond_it3.698 | 3 | 347 | X-RAY DIFFRACTION | r_scangle_it5.218 | 4.5 | 320 | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.7→1.746 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.418 | 23 | - |
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Rwork | 0.294 | 581 | - |
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all | - | 604 | - |
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obs | - | - | 81.4 % |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION 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) |
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1 | 1.9254 | 0.148 | -2.0274 | 1.5149 | -0.3021 | 9.2235 | 0.0305 | -0.0586 | 0.012 | 0.1564 | -0.0539 | 0.0047 | -0.3726 | -0.1773 | 0.0233 | 0.0786 | -0.0126 | -0.0055 | 0.0335 | 0.0093 | 0.0967 | 10.34 | 3.676 | -9.181 | 2 | 3.6457 | -2.1669 | 0.1746 | 6.2447 | 2.5 | 5.4423 | 0.0003 | -0.2803 | 0.178 | 0.1472 | 0.072 | -0.1024 | -0.0162 | 0.0711 | -0.0723 | 0.0922 | -0.0288 | -0.0146 | 0.0762 | 0.0289 | 0.1035 | 22.509 | 3.39 | -11.459 | 3 | 9.2794 | -2.3296 | 1.0049 | 4.0197 | -0.8403 | 1.5598 | 0.1012 | 0.5673 | -0.2704 | 0.0075 | -0.11 | 0.1062 | 0.2269 | -0.0572 | 0.0087 | 0.0958 | -0.0012 | 0.003 | 0.0887 | 0.0231 | 0.0542 | 13.011 | -1.649 | -13.208 | 4 | 3.206 | 2.6046 | -4.1612 | 2.8408 | -2.3818 | 9.43 | 0.0757 | 0.3446 | 0.4437 | -0.0067 | 0.1571 | 0.3133 | -0.6251 | -0.4454 | -0.2328 | 0.1122 | 0.0045 | -0.0384 | 0.145 | 0.0301 | 0.1762 | -0.772 | 1.138 | -4.838 | 5 | 3.7753 | -1.8549 | -2.7335 | 3.3808 | -1.1161 | 6.2766 | 0.0217 | 0.0368 | -0.1958 | 0.12 | -0.0942 | 0.014 | 0.3388 | 0.0427 | 0.0724 | 0.1329 | -0.0061 | -0.0412 | 0.0658 | 0.0059 | 0.0432 | 2.99 | -8.981 | 4.03 | 6 | 5.7369 | 3.3875 | -1.6859 | 5.2952 | -3.4375 | 4.351 | -0.285 | 0.3976 | 0.0751 | -0.2872 | 0.3702 | 0.3693 | 0.2723 | -0.5804 | -0.0852 | 0.0843 | -0.0172 | -0.0122 | 0.1106 | -0.0107 | 0.0568 | 1.983 | -5.92 | -13.193 | 7 | 15.7232 | -2.5961 | -1.3245 | 3.0985 | 2.1388 | 3.9496 | -0.0248 | 0.2253 | -0.0579 | -0.0986 | 0.041 | -0.1468 | 0.003 | 0.0448 | -0.0162 | 0.1316 | -0.0019 | -0.0198 | 0.0895 | 0.0189 | 0.0848 | 23.69 | -4.294 | -19.472 | 8 | 9.0195 | 3.0122 | -2.5842 | 1.1485 | -0.5119 | 5.0546 | -0.139 | 0.7414 | -0.2934 | -0.1366 | 0.2003 | -0.193 | 0.1008 | -0.2072 | -0.0612 | 0.1168 | 0.0326 | 0.0351 | 0.0815 | 0.0061 | 0.1146 | 13.247 | -4.482 | -18.198 | 9 | 2.8712 | -1.0469 | -2.3453 | 1.627 | 1.7635 | 5.9229 | 0.0032 | 0.0542 | -0.0576 | 0.0627 | -0.0216 | 0.0238 | 0.205 | 0.0576 | 0.0185 | 0.0641 | 0.0056 | -0.004 | 0.0265 | 0.0156 | 0.0344 | 7.062 | -6.55 | -1.869 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A1 - 18 | 2 | X-RAY DIFFRACTION | 2 | A19 - 31 | 3 | X-RAY DIFFRACTION | 3 | A32 - 38 | 4 | X-RAY DIFFRACTION | 4 | A39 - 50 | 5 | X-RAY DIFFRACTION | 5 | A51 - 57 | 6 | X-RAY DIFFRACTION | 6 | A58 - 66 | 7 | X-RAY DIFFRACTION | 7 | A67 - 74 | 8 | X-RAY DIFFRACTION | 8 | A75 - 86 | 9 | X-RAY DIFFRACTION | 9 | A87 - 104 | | | | | | | | | |
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