ソフトウェア | 名称 | バージョン | 分類 | NB |
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SCALEPACK | | データスケーリング | | PHASER | 2.1.4位相決定 | | PHENIX | 1.7.3_928精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | Blu-Ice | | データ収集 | | DENZO | | データ削減 | | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.099→19.889 Å / Occupancy max: 1 / Occupancy min: 1 / SU ML: 0.25 / σ(F): 0 / 位相誤差: 23.77 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2168 | 1695 | 5.01 % | random |
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Rwork | 0.1725 | - | - | - |
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all | 0.1747 | 33812 | - | - |
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obs | 0.1747 | 33812 | 88.72 % | - |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 31.337 Å2 / ksol: 0.318 e/Å3 |
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原子変位パラメータ | Biso max: 121.37 Å2 / Biso mean: 32.5037 Å2 / Biso min: 4.27 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 4.4845 Å2 | 0 Å2 | 0.1237 Å2 |
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2- | - | 0.651 Å2 | -0 Å2 |
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3- | - | - | 1.3652 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.099→19.889 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5086 | 0 | 6 | 273 | 5365 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.012 | 5204 | X-RAY DIFFRACTION | f_angle_d1.288 | 7042 | X-RAY DIFFRACTION | f_chiral_restr0.084 | 758 | X-RAY DIFFRACTION | f_plane_restr0.006 | 930 | X-RAY DIFFRACTION | f_dihedral_angle_d14.752 | 1930 | | | | | |
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Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | 数 | Refine-ID | タイプ | Rms dev position (Å) |
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1 | 1 | A2333 | X-RAY DIFFRACTION | POSITIONAL0.062 | 1 | 2 | B2333 | X-RAY DIFFRACTION | POSITIONAL0.062 | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 12 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.099-2.1607 | 0.2661 | 54 | 0.2042 | 1123 | 1177 | 37 | 2.1607-2.2303 | 0.2639 | 82 | 0.2145 | 1784 | 1866 | 59 | 2.2303-2.3099 | 0.305 | 122 | 0.2359 | 2447 | 2569 | 82 | 2.3099-2.4023 | 0.2361 | 172 | 0.1983 | 2910 | 3082 | 98 | 2.4023-2.5114 | 0.2588 | 160 | 0.1897 | 2983 | 3143 | 98 | 2.5114-2.6435 | 0.2454 | 143 | 0.1857 | 2969 | 3112 | 99 | 2.6435-2.8087 | 0.2257 | 169 | 0.194 | 2952 | 3121 | 99 | 2.8087-3.0249 | 0.2488 | 164 | 0.1964 | 2972 | 3136 | 99 | 3.0249-3.328 | 0.2249 | 141 | 0.1862 | 3003 | 3144 | 99 | 3.328-3.8067 | 0.2021 | 151 | 0.1648 | 2991 | 3142 | 99 | 3.8067-4.785 | 0.1821 | 157 | 0.131 | 3001 | 3158 | 99 | 4.785-19.8895 | 0.1845 | 180 | 0.1505 | 2982 | 3162 | 99 |
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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 | 0.0078 | 0.0112 | -0.0053 | 0.0181 | -0.0071 | 0.0018 | -0.001 | 0.0091 | -0.0055 | -0.0068 | 0.0351 | -0.0323 | 0.0027 | 0.0296 | 0.0484 | 0.1536 | 0.0416 | 0.0719 | 0.1634 | -0.1211 | 0.2903 | 15.1305 | 0.6505 | 9.8795 | 2 | 0.0489 | 0.002 | -0.0074 | 0.0122 | 0.0139 | 0.0273 | 0.0155 | -0.0253 | -0.024 | 0.1809 | -0.0197 | -0.0419 | -0.0001 | 0.021 | -0.0009 | 0.2042 | -0.052 | -0.0034 | 0.0679 | -0.0244 | 0.0616 | 4.518 | 15.425 | 27.1678 | 3 | 0 | -0 | -0 | 0.0001 | 0.0001 | 0.0002 | 0.0019 | -0.0009 | -0.001 | -0.0073 | -0.001 | -0 | 0.0065 | -0.0106 | 0 | 0.4812 | 0.0766 | -0.0807 | 0.2739 | 0.0648 | 0.192 | 10.8963 | 9.8714 | 35.7147 | 4 | 0.0346 | -0.0027 | 0.0159 | 0.0034 | -0.01 | 0.0302 | -0.0055 | -0.0348 | -0.0078 | 0.033 | 0.0152 | -0.0078 | -0.0036 | -0.0086 | 0.02 | 0.5192 | 0.0318 | -0.1186 | 0.1847 | 0.0587 | 0.1906 | 6.0543 | -2.0353 | 27.2893 | 5 | 0.0405 | -0.0056 | -0.0107 | 0.0401 | 0.0056 | 0.0076 | 0.0629 | -0.0811 | -0.0291 | 0.0417 | 0.0117 | -0.0415 | 0.0638 | 0.068 | 0.0464 | 0.102 | 0.0007 | -0.0234 | 0.136 | -0.0217 | 0.0961 | 9.2093 | 10.0526 | 20.0294 | 6 | 0.0123 | 0.0004 | -0.0051 | 0.0003 | -0.0002 | 0.0026 | -0.0083 | -0.0052 | 0.0153 | 0.0154 | 0.0158 | -0.0263 | -0.0194 | 0.0073 | 0.0467 | 0.3308 | 0.0738 | -0.1872 | 0.2733 | 0.0184 | 0.3714 | 16.9672 | 3.0536 | 25.3905 | 7 | 0.1236 | -0.0664 | 0.044 | 0.0442 | 0.0078 | 0.1887 | 0.0687 | -0.006 | -0.0039 | 0.0347 | 0.0947 | 0.0434 | -0.0451 | 0.042 | 0.1423 | 0.0745 | -0.016 | 0.0285 | 0.0814 | 0.0002 | 0.085 | 6.7176 | 18.5452 | 17.5964 | 8 | 0.0001 | -0.0001 | -0 | 0.0002 | 0 | 0.0001 | 0.0053 | -0.0123 | -0.0095 | -0.002 | 0.0026 | -0.0034 | -0.0122 | -0.008 | 0 | 0.2548 | -0.0802 | 0.0836 | 0.1818 | -0.0456 | 0.1737 | 8.9234 | 36.1798 | 13.4224 | 9 | 0.0093 | 0.0118 | -0.006 | 0.016 | -0.0151 | 0.022 | -0.0104 | 0.0235 | -0.0246 | -0.0263 | 0.0251 | -0.0257 | -0.0291 | 0.0225 | 0.0246 | 0.1615 | -0.2656 | 0.2144 | 0.2037 | -0.0723 | 0.1501 | 14.9682 | 25.103 | 8.663 | 10 | 0.1058 | 0.0141 | -0.0179 | 0.0938 | -0.0203 | 0.0075 | 0.0001 | -0.0309 | -0.0304 | 0.0344 | 0.0276 | -0.1831 | -0.0013 | 0.1124 | 0.0878 | -0.0303 | -0.0137 | -0.0048 | 0.1917 | -0.0624 | 0.1506 | 12.9902 | 15.9704 | 13.9765 | 11 | 0.048 | 0.018 | 0.0146 | 0.022 | 0.0266 | 0.0343 | -0.0061 | -0.0036 | 0.0129 | -0.0085 | 0.0098 | 0.0023 | -0.0243 | 0.0117 | 0.0093 | 0.1609 | -0.0366 | -0.0966 | 0.0887 | 0.0088 | 0.1025 | -5.7925 | 27.6817 | 9.3591 | 12 | 0.0003 | -0.0001 | 0.0012 | 0.0248 | -0.0055 | 0.0042 | -0.035 | 0.0402 | -0.0141 | -0.0452 | 0.0349 | -0.0322 | -0.0466 | 0.0475 | -0.0234 | 0.215 | -0.1962 | 0.147 | 0.2017 | -0.0191 | 0.0147 | 7.7916 | 21.613 | 4.637 | 13 | 0.1093 | -0.0432 | 0.0017 | 0.0715 | -0.0063 | 0.0018 | -0.0226 | -0.0153 | -0.015 | -0.1245 | 0.0297 | 0.0876 | -0.0371 | -0.0011 | 0.0702 | 0.0793 | -0.0702 | -0.169 | 0.0141 | -0.0714 | -0.0983 | -5.2142 | 15.2902 | 4.9924 | 14 | 0.0897 | -0.0358 | -0.0133 | 0.0418 | -0.0205 | 0.0325 | -0.0405 | -0.0823 | 0.0168 | -0.0053 | -0.0285 | 0.0699 | -0.0171 | -0.0538 | -0.0408 | 0.131 | -0.0846 | -0.0687 | 0.0973 | -0.0307 | 0.0658 | -8.0478 | 10.1235 | 11.1117 | 15 | 0.0081 | 0.0093 | 0.0022 | 0.0114 | 0.0026 | 0.0007 | 0.0187 | 0.014 | -0.0053 | 0.0011 | -0.0011 | 0.008 | 0.0019 | 0.0038 | 0.0066 | 0.1142 | -0.0807 | 0.0078 | 0.4011 | -0.0053 | 0.3946 | -16.5938 | 4.34 | 14.7469 | 16 | 0.0446 | 0.0016 | -0.0063 | 0.0141 | 0.0215 | 0.0362 | -0.0036 | 0.0173 | -0.041 | -0.0342 | -0.0071 | 0.0386 | 0.0425 | -0.0421 | -0.0169 | 0.1904 | -0.1133 | -0.0617 | 0.1721 | -0.0902 | 0.2367 | -9.4679 | 0.8733 | 3.1225 | 17 | 0.0501 | -0.014 | 0.0401 | 0.1611 | 0.0374 | 0.0642 | 0.0785 | -0.0127 | 0.0309 | 0.1146 | -0.0163 | 0.0511 | 0.0147 | 0.0048 | 0.0765 | 0.2734 | -0.0697 | 0.0809 | 0.1442 | -0.0449 | 0.1029 | -3.9212 | 11.3425 | 29.2516 | 18 | 0.0132 | 0.023 | -0.0209 | 0.0533 | -0.0464 | 0.0404 | -0.019 | 0.0062 | -0.0295 | -0.0344 | 0.0125 | 0.028 | 0.072 | -0.0302 | -0.0095 | 0.3413 | -0.152 | 0.1214 | 0.3045 | 0.0586 | 0.3016 | -8.931 | 0.1093 | 22.9687 | 19 | 0.0142 | -0.0021 | -0.0009 | 0.0067 | -0.0003 | 0.0049 | 0.0043 | -0.0337 | -0.0067 | 0.0196 | 0.0211 | 0.0058 | 0.0176 | -0.0561 | 0.0001 | 0.6007 | -0.1632 | -0.0233 | 0.3811 | -0.0543 | 0.6201 | -10.848 | -10.1671 | 8.5714 | 20 | 0.0262 | 0.0019 | 0.0038 | -0.0002 | 0.001 | 0.0044 | 0.0163 | 0.0179 | -0.0196 | -0.0257 | 0.0241 | -0.0286 | 0.0073 | 0.0152 | 0.1019 | 0.1054 | -0.0089 | 0.0213 | -0.039 | -0.0844 | 0.0221 | 2.0452 | -1.5742 | 5.9806 | 21 | 0.0119 | 0.0019 | -0.0013 | 0.0081 | -0.0001 | 0.0006 | -0.0032 | -0.0186 | 0.0259 | 0.0531 | 0.0244 | -0.0103 | -0.01 | -0.0008 | 0.0773 | 0.5334 | 0.0782 | -0.2596 | 0.1627 | -0.0206 | 0.2437 | 17.6808 | 41.9616 | 50.4719 | 22 | 0.0127 | 0.0143 | -0.0234 | 0.0187 | -0.036 | 0.093 | -0.0631 | 0.0706 | -0.0881 | -0.0124 | -0.0143 | -0.0802 | 0.0179 | -0.0161 | -0.2458 | 0.0358 | -0.082 | -0.0082 | 0.1638 | -0.0159 | 0.1468 | 15.461 | 34.3553 | 26.6055 | 23 | 0.0022 | 0.0011 | -0.0016 | 0.0029 | -0.0006 | 0.0034 | 0.0083 | -0.0041 | 0.0137 | -0.0156 | 0.0012 | -0.0278 | 0.0081 | 0.0092 | -0 | 0.1954 | 0.0515 | -0.0013 | 0.4902 | -0.1104 | 0.4837 | 26.6747 | 30.0104 | 27.0497 | 24 | 0.0073 | 0.0113 | 0.0036 | 0.0275 | 0.0029 | 0.0066 | -0.0002 | 0.0265 | 0.0184 | -0.0035 | 0.0104 | -0.0147 | -0.0128 | 0.0324 | -0.0012 | 0.0945 | -0.0719 | 0.0021 | 0.3344 | -0.2114 | 0.5405 | 28.3807 | 43.6629 | 33.9019 | 25 | 0.0977 | -0.0211 | 0.072 | 0.0045 | -0.0229 | 0.1014 | -0.0158 | -0.016 | 0.0435 | 0.0753 | 0.0326 | -0.1037 | -0.0181 | 0.0186 | 0.0763 | -0.0736 | -0.0269 | -0.2136 | 0.0176 | -0.0591 | 0.009 | 15.9436 | 36.8312 | 36.401 | 26 | 0.049 | -0.0155 | 0.022 | 0.0448 | -0.0007 | 0.0263 | -0.0004 | -0.0004 | 0.0058 | -0.0046 | 0.011 | -0.0166 | 0.003 | 0.0113 | 0.0233 | 0.1984 | 0.0827 | -0.2217 | 0.1383 | -0.0626 | 0.2975 | 26.5037 | 33.5329 | 40.3984 | 27 | 0.0058 | -0.0216 | -0.0004 | 0.0648 | -0.0049 | 0.0035 | -0.085 | 0.0574 | 0.055 | 0.11 | -0.0174 | -0.0854 | -0.0047 | -0.0202 | -0.1434 | 0.0884 | -0.0295 | -0.0573 | 0.0958 | -0.0209 | 0.1318 | 7.6626 | 34.3738 | 33.3358 | 28 | 0.0002 | -0 | -0.0001 | 0.0028 | -0.0006 | 0.0009 | -0.0038 | 0.0091 | 0.0085 | 0.0097 | -0.0017 | 0.0092 | -0.0006 | -0.0233 | 0 | 0.436 | -0.1184 | 0.1589 | 0.4131 | -0.0307 | 0.4353 | -7.0106 | 23.7374 | 31.1458 | 29 | 0.0535 | -0.0147 | -0.0442 | 0.0228 | 0.0069 | 0.0375 | -0.0564 | 0.0394 | -0.0453 | 0.0632 | -0.0294 | 0.0514 | 0.0695 | -0.071 | -0.2084 | 0.5058 | -0.1881 | 0.304 | 0.2042 | -0.0632 | 0.1441 | -0.5562 | 27.8025 | 42.2702 | 30 | 0.0951 | 0.1266 | 0.0958 | 0.2403 | 0.0279 | 0.2498 | -0.0244 | 0.015 | 0.0236 | 0.1061 | -0.0461 | 0.0911 | -0.0018 | -0.0957 | -0.0259 | 0.2395 | -0.0016 | -0.0142 | 0.0855 | 0.0025 | 0.0528 | 8.8602 | 32.7968 | 40.7701 | 31 | 0.0015 | 0.001 | -0.0022 | 0.0058 | -0.0074 | 0.0102 | -0.0411 | 0.0133 | 0.0038 | -0.0252 | -0.0285 | 0.0216 | -0.0277 | -0.0122 | 0.0001 | 0.1501 | 0.0277 | -0.0433 | 0.3414 | -0.1062 | 0.4474 | -7.5524 | 40.7894 | 27.4395 | 32 | 0.0145 | 0.0091 | 0.0039 | 0.0048 | 0.0041 | 0.0019 | -0.026 | 0.0209 | -0.0277 | 0.0723 | -0.0238 | 0.0577 | 0.0273 | -0.0358 | -0.089 | 0.2074 | -0.2044 | 0.3371 | 0.2016 | -0.0987 | 0.309 | -2.6271 | 36.4723 | 41.5982 | 33 | 0.211 | -0.0377 | 0.0749 | 0.0435 | 0.0798 | 0.2758 | -0.0074 | 0.0963 | 0.0453 | 0.0047 | -0.1579 | 0.2625 | -0.0157 | -0.1329 | -0.3041 | 0.1049 | 0.0106 | 0.0417 | 0.1339 | -0.0742 | 0.2792 | -1.4055 | 49.4115 | 35.2444 | 34 | 0.0369 | 0.0205 | 0.0242 | 0.0179 | 0.0104 | 0.0175 | -0.1002 | 0.11 | 0.0181 | -0.1199 | -0.0098 | 0.1595 | -0.0935 | 0.0063 | -0.0034 | 0.2112 | -0.017 | 0.0428 | 0.1443 | -0.0031 | 0.3243 | 5.3913 | 52.3249 | 31.1836 | 35 | 0.0015 | -0.0011 | 0.0003 | 0.0007 | -0.0005 | 0.0038 | -0.0187 | 0.0275 | 0.0061 | -0.0471 | -0.0203 | 0.0116 | 0.0186 | 0.0022 | 0 | 0.4145 | 0.0211 | -0.0672 | 0.2634 | 0.1248 | 0.2751 | 9.6538 | 60.5584 | 25.3094 | 36 | 0.0119 | 0.0024 | -0.0161 | 0.005 | -0.007 | 0.0233 | -0.0536 | 0.0006 | -0.03 | 0.0586 | -0.0397 | 0.0308 | 0.0324 | -0.029 | -0.0108 | 0.1912 | -0.007 | -0.0429 | 0.0557 | -0.0318 | 0.2415 | 6.4968 | 61.7772 | 38.9691 | 37 | 0.1064 | 0.0003 | -0.0097 | 0.0495 | 0.0138 | 0.0057 | -0.0175 | 0.0725 | 0.0169 | -0.05 | 0.0187 | -0.0363 | -0.0261 | -0.0167 | -0.0729 | 0.1842 | -0.0956 | 0.1228 | 0.194 | -0.0473 | 0.1945 | 17.3685 | 42.0333 | 21.101 | 38 | 0.0223 | 0.0129 | 0.022 | 0.0104 | 0.017 | 0.0282 | -0.0241 | 0.0308 | -0.0595 | -0.0711 | 0.01 | -0.0576 | 0.061 | 0.0069 | -0.0007 | 0.2811 | -0.1462 | 0.0825 | 0.1729 | -0.0054 | 0.243 | 20.0137 | 54.6458 | 26.3031 | 39 | 0.0291 | 0.012 | 0.0055 | 0.0256 | -0.0002 | 0.0334 | 0.0097 | -0.016 | 0.0066 | 0.0117 | 0.0066 | -0.0117 | 0.0004 | -0.002 | 0.0173 | 0.2136 | -0.1235 | -0.0425 | 0.053 | 0.0295 | 0.2259 | 17.5099 | 67.3999 | 38.4613 | 40 | 0.0241 | -0.0048 | 0.0029 | 0.0013 | -0 | 0.001 | 0.0055 | -0.0018 | 0.0145 | 0.0518 | 0.0196 | -0.0029 | 0.0344 | 0.0057 | 0.0063 | 0.2959 | -0.0127 | -0.0192 | 0.0808 | -0.0177 | 0.1275 | 13.1769 | 54.008 | 45.3946 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | (chain A and resid 3:19)A3 - 19 | 2 | X-RAY DIFFRACTION | 2 | (chain A and resid 20:41)A20 - 41 | 3 | X-RAY DIFFRACTION | 3 | (chain A and resid 42:47)A42 - 47 | 4 | X-RAY DIFFRACTION | 4 | (chain A and resid 48:61)A48 - 61 | 5 | X-RAY DIFFRACTION | 5 | (chain A and resid 62:81)A62 - 81 | 6 | X-RAY DIFFRACTION | 6 | (chain A and resid 82:87)A82 - 87 | 7 | X-RAY DIFFRACTION | 7 | (chain A and resid 88:109)A88 - 109 | 8 | X-RAY DIFFRACTION | 8 | (chain A and resid 110:114)A110 - 114 | 9 | X-RAY DIFFRACTION | 9 | (chain A and resid 115:131)A115 - 131 | 10 | X-RAY DIFFRACTION | 10 | (chain A and resid 132:149)A132 - 149 | 11 | X-RAY DIFFRACTION | 11 | (chain A and resid 150:155)A150 - 155 | 12 | X-RAY DIFFRACTION | 12 | (chain A and resid 156:175)A156 - 175 | 13 | X-RAY DIFFRACTION | 13 | (chain A and resid 176:217)A176 - 217 | 14 | X-RAY DIFFRACTION | 14 | (chain A and resid 218:240)A218 - 240 | 15 | X-RAY DIFFRACTION | 15 | (chain A and | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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