ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0019精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | |
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精密化 | 構造決定の手法: フーリエ合成 開始モデル: pdb entry 1AFU 解像度: 1.5→30 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.935 / SU B: 2.187 / SU ML: 0.044 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.083 / ESU R Free: 0.085 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2184 | 1878 | 5 % | RANDOM |
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Rwork | 0.18511 | - | - | - |
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all | 0.18671 | 35654 | - | - |
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obs | 0.18671 | 35654 | 99.32 % | - |
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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 mean: 15.807 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.17 Å2 | 0 Å2 | 0.02 Å2 |
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2- | - | 0.29 Å2 | 0 Å2 |
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3- | - | - | -0.46 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.202 Å / Luzzati sigma a obs: 0.193 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.5→30 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1902 | 0 | 0 | 373 | 2275 |
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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_d0.008 | 0.021 | 1953 | X-RAY DIFFRACTION | r_angle_refined_deg1.188 | 1.924 | 2644 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.823 | 5 | 246 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg37.185 | 25.333 | 90 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg11.014 | 15 | 340 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg8.577 | 15 | 8 | X-RAY DIFFRACTION | r_chiral_restr0.075 | 0.2 | 293 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 1474 | X-RAY DIFFRACTION | r_nbd_refined0.188 | 0.2 | 965 | X-RAY DIFFRACTION | r_nbtor_refined0.297 | 0.2 | 1370 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.159 | 0.2 | 299 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.178 | 0.2 | 68 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.123 | 0.2 | 44 | X-RAY DIFFRACTION | r_mcbond_it0.64 | 1.5 | 1265 | X-RAY DIFFRACTION | r_mcangle_it1.065 | 2 | 2017 | X-RAY DIFFRACTION | r_scbond_it1.624 | 3 | 753 | X-RAY DIFFRACTION | r_scangle_it2.568 | 4.5 | 627 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.5→1.539 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.223 | 144 | - |
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Rwork | 0.2 | 2606 | - |
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obs | - | 2606 | 99.71 % |
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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 | 2.5009 | 0.1021 | 0.0608 | 3.4453 | 1.7698 | 4.8638 | 0.1359 | 0.1223 | 0.1232 | -0.1892 | -0.0048 | -0.1686 | -0.4114 | -0.0588 | -0.1311 | 0.069 | 0.0095 | 0.042 | 0.0224 | 0.0381 | -0.0133 | 30.2281 | 8.7324 | 9.0486 | 2 | 0.6888 | -1.9693 | 1.1093 | 23.557 | 3.1591 | 4.0225 | -0.5411 | -0.1109 | -0.4364 | 1.5974 | 0.016 | 1.7132 | 1.0111 | -0.5007 | 0.5251 | 0.0821 | -0.0049 | 0.055 | 0.0729 | -0.0456 | 0.0415 | 24.8384 | -5.3717 | -1.6055 | 3 | 3.4426 | -1.3131 | -2.1768 | 1.5722 | 0.9288 | 2.7228 | 0.2046 | 0.2038 | 0.1579 | -0.2744 | 0.0426 | -0.2249 | -0.2563 | -0.0202 | -0.2472 | 0.035 | -0.011 | 0.0301 | 0.0472 | 0.0115 | -0.0166 | 32.3836 | 2.071 | 4.2962 | 4 | 3.7307 | -0.0199 | 0.6096 | 1.5972 | -0.7075 | 2.4661 | -0.032 | -0.005 | -0.0421 | 0.0675 | 0.0672 | -0.1109 | -0.0359 | -0.2115 | -0.0352 | 0.0117 | 0.0048 | 0.0018 | 0.0206 | 0.0078 | 0.0146 | 28.1081 | -1.3173 | 23.8126 | 5 | 5.6156 | 0.3368 | -3.1417 | 1.341 | -0.107 | 3.2963 | -0.0604 | 0.0373 | -0.1359 | -0.2079 | 0.1058 | -0.3906 | 0.2252 | 0.1737 | -0.0453 | 0.0112 | -0.0129 | 0.0363 | 0.0271 | -0.0517 | 0.0216 | 37.8775 | -5.0819 | 1.7623 | 6 | 1.7528 | 0.5092 | 0.2117 | 2.2698 | 0.4132 | 2.1025 | -0.0059 | 0.1257 | -0.0237 | -0.058 | 0.0695 | -0.0824 | 0.0424 | -0.2038 | -0.0636 | 0.0222 | -0.0031 | 0.0077 | 0.039 | 0.0149 | 0.014 | 28.2057 | 0.5298 | 16.9756 | 7 | 4.4956 | 0.3371 | 0.9581 | 2.2821 | 1.2155 | 5.6785 | -0.0976 | 0.4009 | 0.1672 | -0.1171 | 0.175 | -0.0344 | -0.2518 | 0.0192 | -0.0774 | 0.0207 | -0.0183 | 0.0112 | 0.0626 | 0.017 | 0.0177 | 15.714 | -1.8113 | 29.1746 | 8 | 6.8722 | -4.7886 | 3.2599 | 12.2512 | 0.4604 | 2.3836 | 0.2838 | 1.0278 | 0.5714 | -1.0941 | -0.497 | -0.0032 | -0.2857 | 0.6997 | 0.2132 | 0.0969 | 0.0084 | -0.0135 | 0.1834 | 0.1264 | -0.1202 | 8.2865 | 3.3857 | 18.104 | 9 | 4.1261 | 0.2634 | 0.6916 | 1.6861 | 0.7253 | 1.7767 | 0.0086 | 0.5384 | -0.2273 | -0.2221 | -0.0819 | 0.0742 | 0.0091 | 0.0544 | 0.0733 | 0.0156 | 0.0103 | 0.005 | 0.0652 | 0.0056 | -0.0081 | 9.0242 | -2.8911 | 24.8504 | 10 | 3.2389 | 0.758 | -0.7754 | 2.36 | -0.249 | 1.2898 | -0.0666 | -0.1007 | -0.0856 | 0.0322 | 0.0877 | -0.0117 | 0.087 | -0.0458 | -0.021 | 0.0173 | -0.0058 | -0.0168 | 0.0056 | 0.0044 | 0.0427 | 11.6566 | 0.0334 | 44.1664 | 11 | 2.2076 | 0.7809 | 1.461 | 1.0991 | 1.2325 | 3.0486 | -0.1456 | 0.4407 | 0.0605 | -0.2697 | 0.0037 | 0.1023 | -0.1105 | 0.0671 | 0.1418 | 0.0314 | 0.0046 | -0.0353 | 0.0233 | 0.0084 | 0.0021 | 2.8374 | 2.0948 | 24.9972 | 12 | 2.8762 | -0.7665 | 0.4006 | 1.7089 | -0.2394 | 1.9625 | -0.0841 | 0.0624 | -0.0164 | -0.1105 | 0.0402 | 0.1216 | -0.0114 | -0.0295 | 0.0439 | 0.0395 | -0.0192 | -0.0137 | 0.0042 | 0.0062 | 0.0314 | 11.5586 | -0.419 | 39.6874 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | AA1 - 16 | 1 - 16 | 2 | X-RAY DIFFRACTION | 2 | AA17 - 23 | 17 - 23 | 3 | X-RAY DIFFRACTION | 3 | AA24 - 56 | 24 - 56 | 4 | X-RAY DIFFRACTION | 4 | AA57 - 77 | 57 - 77 | 5 | X-RAY DIFFRACTION | 5 | AA78 - 100 | 78 - 100 | 6 | X-RAY DIFFRACTION | 6 | AA101 - 124 | 101 - 124 | 7 | X-RAY DIFFRACTION | 7 | BB1 - 20 | 1 - 20 | 8 | X-RAY DIFFRACTION | 8 | BB21 - 31 | 21 - 31 | 9 | X-RAY DIFFRACTION | 9 | BB32 - 50 | 32 - 50 | 10 | X-RAY DIFFRACTION | 10 | BB51 - 74 | 51 - 74 | 11 | X-RAY DIFFRACTION | 11 | BB75 - 102 | 75 - 102 | 12 | X-RAY DIFFRACTION | 12 | BB103 - 124 | 103 - 124 | | | | | | | | | | | | | | | | | | | | | | | | |
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