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 | | REFMAC | 5.5.0109精密化 | | PDB_EXTRACT | 3.1 | データ抽出 | | SBC-Collect | | 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 | | HKL-3000 | | 位相決定 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 1G5Q 解像度: 2.04→45.8 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.919 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 12.445 / SU ML: 0.15 / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.215 / ESU R Free: 0.194 / 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 : WITH TLS ADDED
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2626 | 8177 | 5 % | RANDOM |
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Rwork | 0.2082 | - | - | - |
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all | 0.211 | 162164 | - | - |
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obs | 0.211 | 162164 | 94.99 % | - |
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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: 73.5 Å2 / Biso mean: 32.7319 Å2 / Biso min: 8.02 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 5.66 Å2 | 0 Å2 | 0.65 Å2 |
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2- | - | -1.83 Å2 | 0 Å2 |
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3- | - | - | -3.67 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.04→45.8 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 16396 | 0 | 378 | 1504 | 18278 |
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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_d0.017 | 0.022 | 17744 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 11672 | X-RAY DIFFRACTION | r_angle_refined_deg1.629 | 1.985 | 24285 | X-RAY DIFFRACTION | r_angle_other_deg0.962 | 3 | 28924 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.221 | 5 | 2200 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg41.908 | 25.896 | 848 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.314 | 15 | 3159 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.385 | 15 | 45 | X-RAY DIFFRACTION | r_chiral_restr0.096 | 0.2 | 2767 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.021 | 19490 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 3279 | X-RAY DIFFRACTION | r_mcbond_it0.755 | 1.5 | 10504 | X-RAY DIFFRACTION | r_mcbond_other0.214 | 1.5 | 4139 | X-RAY DIFFRACTION | r_mcangle_it1.289 | 2 | 17309 | X-RAY DIFFRACTION | r_scbond_it2.169 | 3 | 7240 | X-RAY DIFFRACTION | r_scangle_it3.326 | 4.5 | 6886 | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.044→2.097 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.351 | 470 | - |
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Rwork | 0.258 | 8555 | - |
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all | - | 9025 | - |
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obs | - | 9025 | 71.84 % |
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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 | 0.7803 | -0.0172 | 0.2689 | 0.9919 | 0.003 | 1.0552 | -0.0058 | -0.0225 | 0.0562 | 0.0925 | 0.0056 | 0.016 | -0.2096 | -0.0265 | 0.0002 | 0.0564 | -0.0046 | 0.0185 | 0.0849 | -0.0046 | 0.1033 | 26.6656 | 119.5105 | 70.2432 | 2 | 0.4903 | 0.0647 | 0.0131 | 0.6321 | 0.1442 | 1.2537 | -0.0018 | -0.0009 | -0.0477 | 0.1262 | 0.0085 | 0.0518 | 0.2984 | -0.0135 | -0.0067 | 0.089 | -0.0159 | 0.0104 | 0.0587 | 0.0168 | 0.1129 | 21.1391 | 90.9091 | 62.4703 | 3 | 0.3132 | 0.3253 | -0.1443 | 1 | -0.1786 | 1.3662 | -0.0036 | 0.0175 | -0.0115 | -0.0767 | -0.0141 | 0.1728 | -0.1153 | -0.2469 | 0.0177 | 0.0192 | 0.0282 | -0.0191 | 0.1903 | -0.0109 | 0.1752 | 5.3647 | 113.4082 | 49.8266 | 4 | 0.7179 | -0.1748 | -0.0561 | 0.972 | 0.0166 | 0.835 | -0.008 | -0.0646 | -0.0395 | 0.0262 | 0.0588 | -0.0186 | -0.2912 | 0.0826 | -0.0508 | 0.1264 | -0.0626 | 0.0255 | 0.0767 | -0.0243 | 0.0772 | 43.5356 | 140.6064 | 54.4147 | 5 | 0.2728 | 0.0286 | -0.2733 | 1.5948 | -0.3846 | 1.8518 | 0.0201 | -0.0518 | -0.0418 | -0.1136 | 0.0204 | -0.3372 | 0.0271 | 0.463 | -0.0406 | 0.0345 | -0.0575 | 0.0105 | 0.2852 | -0.0788 | 0.243 | 67.9699 | 124.4198 | 48.1569 | 6 | 0.7969 | 0.0396 | -0.036 | 1.0383 | 0.2602 | 1.1944 | -0.0079 | 0.0782 | 0.0294 | -0.3033 | 0.0513 | -0.0813 | -0.3437 | 0.1523 | -0.0434 | 0.2154 | -0.1169 | 0.0567 | 0.1077 | -0.0189 | 0.055 | 53.1348 | 138.5507 | 25.8918 | 7 | 0.9143 | -0.0879 | -0.1812 | 0.6921 | 0.0188 | 0.6962 | -0.0125 | 0.0231 | -0.0853 | -0.1741 | -0.0147 | -0.0446 | 0.1064 | -0.0155 | 0.0272 | 0.2501 | -0.008 | 0.0001 | 0.0492 | -0.0049 | 0.0355 | 34.7244 | 100.3714 | 5.2951 | 8 | 0.5836 | -0.0048 | -0.1276 | 0.6336 | 0.2398 | 0.9871 | 0.0679 | 0.0433 | 0.0801 | -0.1831 | -0.0032 | -0.0318 | -0.283 | -0.0356 | -0.0647 | 0.2563 | 0.0098 | -0.0157 | 0.0472 | 0.0232 | 0.0565 | 27.5013 | 129.0184 | 11.3526 | 9 | 0.2466 | -0.1307 | -0.2824 | 1.727 | -0.3771 | 2.1781 | 0.0156 | 0.0202 | -0.028 | -0.0952 | -0.017 | 0.2555 | -0.0543 | -0.313 | 0.0015 | 0.0483 | -0.0264 | -0.0634 | 0.1813 | -0.0162 | 0.1231 | 9.032 | 106.6044 | 19.704 | 10 | 0.9646 | 0.3029 | -0.0007 | 0.8704 | -0.0888 | 0.6493 | -0.0981 | 0.0436 | 0.0162 | -0.1518 | 0.0677 | -0.0537 | 0.2763 | 0.0706 | 0.0304 | 0.2169 | 0.0515 | 0.0269 | 0.0573 | -0.0144 | 0.0565 | 47.2068 | 79.3242 | 24.771 | 11 | 0.8319 | -0.0553 | 0.033 | 0.9935 | 0.3872 | 1.1734 | -0.0603 | -0.1314 | -0.0013 | 0.1304 | 0.0126 | -0.0573 | 0.3859 | 0.1178 | 0.0477 | 0.1917 | 0.1108 | 0.007 | 0.1038 | 0.0149 | 0.0501 | 49.6766 | 81.4068 | 54.7751 | 12 | 0.6926 | -0.0143 | -0.0735 | 1.7177 | -0.706 | 1.4554 | -0.0701 | -0.1144 | 0.0423 | 0.0844 | 0.0723 | -0.2804 | 0.0069 | 0.3821 | -0.0022 | 0.0338 | 0.0685 | 0.0002 | 0.2602 | -0.066 | 0.2054 | 69.4253 | 95.4899 | 36.8025 |
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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 | A-10 - 9999 | 2 | X-RAY DIFFRACTION | 2 | B-10 - 9999 | 3 | X-RAY DIFFRACTION | 3 | C-10 - 9999 | 4 | X-RAY DIFFRACTION | 4 | D-10 - 9999 | 5 | X-RAY DIFFRACTION | 5 | E-10 - 9999 | 6 | X-RAY DIFFRACTION | 6 | F-10 - 9999 | 7 | X-RAY DIFFRACTION | 7 | G-10 - 9999 | 8 | X-RAY DIFFRACTION | 8 | H-10 - 9999 | 9 | X-RAY DIFFRACTION | 9 | I-10 - 9999 | 10 | X-RAY DIFFRACTION | 10 | J-10 - 9999 | 11 | X-RAY DIFFRACTION | 11 | K-10 - 9999 | 12 | X-RAY DIFFRACTION | 12 | L-10 - 9999 | | | | | | | | | | | | |
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