ソフトウェア | 名称 | バージョン | 分類 |
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MxCuBE | | データ収集 | PHASER | | 位相決定 | REFMAC | 5.5.0044精密化 | MOSFLM | | データ削減 | SCALA | | 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: 3D3Q, 1TTT 解像度: 2.5→30 Å / Cor.coef. Fo:Fc: 0.898 / Cor.coef. Fo:Fc free: 0.837 / SU B: 23.52 / SU ML: 0.239 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): -3 / ESU R: 0.576 / ESU R Free: 0.33 / 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 | 0.26822 | 2133 | 5 % | RANDOM |
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Rwork | 0.24389 | - | - | - |
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all | 0.24517 | 43779 | - | - |
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obs | 0.24517 | 40403 | 97.16 % | - |
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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: 22.657 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.3 Å2 | 0 Å2 | -0 Å2 |
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2- | - | 1.46 Å2 | 0 Å2 |
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3- | - | - | -1.76 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.5→30 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4783 | 3055 | 22 | 73 | 7933 |
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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 | 8298 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 4557 | X-RAY DIFFRACTION | r_angle_refined_deg1.279 | 2.428 | 11945 | X-RAY DIFFRACTION | r_angle_other_deg0.875 | 3 | 11262 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.849 | 5 | 606 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.731 | 23.158 | 228 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.788 | 15 | 833 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.201 | 15 | 48 | X-RAY DIFFRACTION | r_chiral_restr0.059 | 0.2 | 1451 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.021 | 6928 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 1319 | X-RAY DIFFRACTION | r_mcbond_it4.415 | 2 | 3036 | X-RAY DIFFRACTION | r_mcbond_other1.369 | 2 | 1216 | X-RAY DIFFRACTION | r_mcangle_it6.154 | 3 | 4866 | X-RAY DIFFRACTION | r_scbond_it4.344 | 2 | 5262 | X-RAY DIFFRACTION | r_scangle_it5.707 | 3 | 7079 | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.5→2.565 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.414 | 139 | - |
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Rwork | 0.382 | 2949 | - |
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obs | - | - | 97.35 % |
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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 | 4.3816 | 0.4678 | 1.6979 | 1.6334 | 2.0721 | 5.4818 | -0.1484 | 0.1945 | 0.3292 | -0.1984 | -0.0029 | 0.2039 | -0.308 | -0.0887 | 0.1514 | 0.1684 | 0.0115 | 0.0164 | 0.0396 | 0.0866 | 0.236 | 4.317 | 34.95 | -22.108 | 2 | 0.337 | 0.207 | -0.1796 | 1.1209 | 0.3221 | 1.9331 | 0.1323 | 0.0262 | -0.0087 | -0.0571 | -0.0782 | 0.2593 | 0.0808 | -0.2118 | -0.0542 | 0.1096 | 0.0201 | -0.0206 | 0.1109 | 0.0091 | 0.2708 | 0.755 | 25.488 | -13.288 | 3 | 1.4328 | -1.2255 | 0.6865 | 2.042 | -1.0168 | 2.5529 | 0.0598 | 0.0571 | 0.0019 | -0.2217 | -0.0032 | -0.1439 | 0.0304 | -0.0572 | -0.0565 | 0.0525 | -0.0305 | -0.0054 | 0.0913 | 0.0051 | 0.2462 | 11.763 | 19.329 | -15.917 | 4 | 2.2367 | 0.3153 | 0.6726 | 0.8206 | 0.5542 | 9.1326 | -0.0097 | -0.2242 | -0.1579 | 0.1241 | -0.042 | -0.1178 | 0.3775 | 0.3361 | 0.0516 | 0.0791 | 0.0087 | -0.0176 | 0.0769 | 0.0335 | 0.2942 | 29.803 | 7.503 | -0.315 | 5 | 0.7816 | -0.448 | -0.0704 | 1.1861 | -0.4654 | 0.3766 | 0.0087 | 0.0686 | -0.0869 | -0.1558 | 0.0377 | 0.0008 | 0.0212 | 0.0237 | -0.0464 | 0.1482 | -0.0058 | 0.016 | 0.1284 | -0.0265 | 0.2677 | 21.722 | 15.5 | -15.415 | 6 | 8.4726 | -0.1887 | -8.6086 | 2.2772 | -1.9204 | 10.7195 | 0.2476 | 0.416 | 0.2252 | 0.0022 | -0.0976 | -0.0704 | -0.3065 | -0.3465 | -0.15 | 0.2575 | -0.0046 | -0.0678 | 0.1108 | -0.0171 | 0.2832 | 13.567 | 44.227 | -5.037 | 7 | 2.7433 | -2.6129 | 1.0626 | 3.606 | -0.3645 | 3.0742 | -0.0578 | -0.2979 | -0.0932 | 0.3523 | 0.0967 | -0.0126 | 0.0697 | -0.0901 | -0.0388 | 0.1088 | -0.0177 | 0.01 | 0.132 | 0.0056 | 0.2587 | 5.627 | 26.351 | 6.342 | 8 | 1.5131 | 0.4688 | -0.1872 | 3.7849 | -1.7291 | 9.6061 | -0.1428 | -0.0088 | -0.0279 | 0.0684 | -0.0198 | -0.1319 | 0.1502 | -0.0501 | 0.1626 | 0.1056 | 0.0276 | 0.0211 | 0.1109 | -0.02 | 0.2024 | 11.873 | 30.055 | 8.856 | 9 | 1.4072 | -1.3796 | -3.4227 | 1.9874 | 2.1444 | 10.8167 | -0.0368 | -0.1727 | 0.1266 | 0.1977 | 0.1939 | -0.145 | -0.0682 | 0.3642 | -0.1572 | 0.1981 | -0.0135 | 0.0184 | 0.1039 | -0.03 | 0.2325 | 17.121 | 37.372 | 2.887 | 10 | 4.4632 | -1.3344 | 1.5399 | 1.4024 | 1.1715 | 5.109 | 0.0966 | 0.1683 | 0.6088 | -0.3984 | -0.0643 | -0.2229 | -0.4819 | 0.0745 | -0.0323 | 0.2242 | -0.0272 | 0.0385 | 0.0452 | 0.0698 | 0.2699 | 13.049 | 39.484 | -21.737 | 11 | 1.5997 | -0.3751 | -0.2903 | 2.0299 | -1.3396 | 7.6858 | -0.1554 | 0.0151 | -0.2394 | -0.1944 | 0.1197 | -0.2478 | 0.4198 | 0.4482 | 0.0357 | 0.1843 | 0.0416 | 0.0061 | 0.0667 | -0.0287 | 0.3138 | 22.784 | 27.862 | 41.373 | 12 | 2.2767 | 0.7082 | 1.0904 | 0.331 | 0.6678 | 1.6935 | 0.0265 | -0.1264 | -0.3904 | 0.1887 | 0.0278 | -0.1015 | 0.6104 | 0.0289 | -0.0543 | 0.3366 | 0.0604 | -0.0108 | 0.1131 | 0.0288 | 0.2716 | 9.524 | 24.381 | 43.634 | 13 | 4.7002 | -0.3039 | 0.4738 | 1.8996 | -0.6424 | 4.3738 | 0.145 | 0.1561 | -0.028 | 0.2163 | -0.2718 | -0.2672 | 0.1479 | 0.3976 | 0.1268 | 0.1718 | 0.0296 | -0.0153 | 0.0789 | 0.0224 | 0.2155 | 17.55 | 30.86 | 47.54 | 14 | 4.4521 | -2.0596 | 1.1882 | 4.0308 | -0.5034 | 3.0946 | 0.3077 | 0.033 | 0.1541 | 0.394 | -0.1622 | 0.4942 | -0.3585 | -0.4583 | -0.1456 | 0.2479 | 0.0763 | 0.1448 | 0.0983 | -0.0118 | 0.2459 | -7.282 | 45.728 | 52.103 | 15 | 2.1364 | 0.3314 | -1.1985 | 2.4199 | 0.5849 | 4.5468 | 0.167 | -0.1148 | 0.1777 | 0.3287 | -0.0448 | 0.0469 | -0.3087 | -0.1508 | -0.1222 | 0.2708 | 0.0459 | 0.0676 | 0.0312 | -0.0303 | 0.2655 | -1.59 | 48.039 | 55.156 | 16 | 1.0313 | -0.8672 | -0.4985 | 2.9249 | -4.2042 | 10.4994 | -0.0566 | -0.2942 | -0.0506 | 0.2021 | 0.2309 | -0.0506 | -0.2831 | 0.2284 | -0.1744 | 0.1273 | 0.0191 | -0.0498 | 0.1596 | -0.0221 | 0.3157 | 23.279 | 35.516 | 47.79 | 17 | 6.6192 | 7.0963 | 5.7391 | 9.4361 | 6.027 | 5.1669 | -0.0477 | 0.3292 | -0.2786 | -0.0777 | 0.1841 | -0.5042 | -0.0451 | 0.3674 | -0.1365 | 0.1346 | 0.0154 | 0.0271 | 0.1252 | -0.0101 | 0.2091 | 15.538 | 38.243 | 24.163 | 18 | 5.8115 | -0.9577 | -4.9398 | 1.9067 | 1.2275 | 9.0302 | -0.0431 | 0.2161 | -0.0494 | -0.0649 | -0.1263 | 0.3088 | 0.3422 | -0.4483 | 0.1693 | 0.1728 | -0.0324 | -0.0106 | 0.0417 | -0.0105 | 0.2363 | -2.356 | 25.546 | 28.649 | 19 | 2.232 | 0.7996 | 1.0959 | 0.4333 | 0.729 | 1.6689 | 0.0325 | 0.1489 | 0.2441 | 0.0728 | -0.0109 | 0.1063 | -0.0381 | -0.09 | -0.0217 | 0.1923 | -0.0028 | 0.0102 | 0.0499 | 0.0036 | 0.2904 | 2.061 | 37.558 | 29.753 | 20 | 7.369 | -3.1185 | -0.6654 | 6.7818 | -0.3442 | 5.6992 | 0.1101 | -0.1388 | 0.1197 | -0.3334 | 0.0247 | -0.8721 | -0.073 | 0.8928 | -0.1349 | 0.0591 | -0.017 | -0.0393 | 0.1408 | -0.0279 | 0.324 | 29.333 | 36.154 | 38.341 | 21 | 4.0546 | -2.8087 | -3.8757 | 5.3733 | 0.3878 | 8.9117 | -0.1532 | 0.7707 | 0.5774 | 0.3024 | -0.4895 | -0.7998 | -0.296 | 0.3484 | 0.6427 | 0.1576 | -0.1401 | -0.0859 | 0.6104 | 0.239 | 0.5391 | 33.025 | 55.712 | 36.508 | 22 | 4.5534 | -1.8729 | 0.5514 | 1.9778 | 0.4074 | 0.4181 | -0.1034 | -0.4512 | -0.2647 | 0.1037 | 0.1305 | 0.0643 | -0.011 | -0.1398 | -0.027 | 0.179 | 0.0537 | 0.062 | 0.2629 | -0.0358 | 0.2625 | 36.093 | 47.935 | 21.95 | 23 | 7.7774 | 0.5301 | 1.3366 | 3.791 | -0.3154 | 0.2838 | -0.0099 | 0.0782 | -0.1937 | 0.1021 | 0.0712 | 0.364 | -0.0325 | -0.0321 | -0.0612 | 0.1162 | 0.0325 | 0.041 | 0.1831 | -0.0398 | 0.234 | 34.677 | 41.756 | 11.797 | 24 | 7.6533 | -1.6102 | -0.8827 | 0.3999 | 0.7753 | 5.9088 | -0.0587 | 0.1003 | 0.2988 | 0.0239 | 0.009 | -0.0562 | 0.0621 | 0.1474 | 0.0496 | 0.117 | 0.0314 | -0.0052 | 0.1502 | -0.0088 | 0.2644 | 53.484 | 42.305 | 16.081 | 25 | 0.92 | 1.0209 | 0.7053 | 1.2919 | 1.0896 | 1.3102 | 0.067 | -0.024 | -0.1502 | -0.0168 | 0.0585 | -0.2156 | -0.0718 | 0.1162 | -0.1256 | 0.121 | 0.0067 | 0.0193 | 0.144 | -0.0288 | 0.2953 | 29.739 | 31.929 | -3.263 | 26 | 1.5857 | 0.0001 | -0.2376 | 0.7262 | 0.4715 | 1.2409 | -0.0373 | -0.1745 | 0.0487 | 0.0471 | -0.0316 | -0.124 | 0.0191 | -0.0023 | 0.0689 | 0.1066 | 0.0136 | 0.0187 | 0.0778 | 0.0213 | 0.2868 | 23.853 | 25.494 | -5.215 | 27 | 5.6779 | 7.3244 | 3.7485 | 9.6104 | 5.7067 | 8.5523 | -0.916 | 0.3855 | 0.4355 | -1.248 | 0.3261 | 0.719 | -1.2036 | -0.4937 | 0.5899 | 0.3889 | 0.0419 | -0.1076 | 0.3535 | -0.1274 | 0.5106 | 39.428 | 46.09 | 2.641 | 28 | 0.3869 | 0.1097 | -0.4333 | 0.693 | 0.5412 | 2.1158 | 0.0136 | -0.0618 | 0.3093 | 0.0341 | 0.1224 | 0.0043 | -0.2415 | 0.2029 | -0.136 | 0.18 | -0.0079 | -0.0129 | 0.0811 | -0.068 | 0.3801 | 51.666 | 52.861 | 18.85 | 29 | 0.7151 | 0.8259 | -0.9591 | 1.1306 | -0.8281 | 1.8367 | -0.0021 | 0.1141 | 0.174 | -0.0173 | 0.204 | 0.2004 | -0.1432 | -0.1521 | -0.202 | 0.2115 | 0.0394 | 0.0217 | 0.2574 | -0.0589 | 0.4092 | 36.772 | 55.532 | 26.253 | 30 | 0.7561 | 1.6281 | 1.149 | 3.514 | 2.174 | 12.9643 | 0.0583 | -0.133 | 0.354 | 0.1525 | -0.2694 | 0.7683 | -0.7819 | -0.8726 | 0.211 | 0.1527 | 0.0067 | -0.0136 | 0.2147 | -0.0325 | 0.2324 | 24.389 | 54.151 | 40.51 | 31 | 0.4919 | 0.7943 | -1.9124 | 1.5974 | -3.8943 | 9.5238 | 0.0571 | 0.0809 | 0.1058 | -0.3668 | 0.0996 | 0.1003 | 0.9024 | -0.1794 | -0.1566 | 0.8541 | 0.0917 | -0.206 | 0.2813 | -0.0782 | 0.5608 | -6.476 | 60.242 | 0.337 | 32 | 3.4099 | -1.0718 | 0.5272 | 9.3858 | -2.6952 | 1.3533 | 0.082 | 0.1932 | -0.1548 | -0.1302 | -0.1554 | 0.1959 | 0.1842 | -0.1243 | 0.0733 | 0.293 | 0.0607 | -0.024 | 0.1305 | -0.0222 | 0.1902 | 0.126 | 59.772 | 14.494 | 33 | 1.1195 | 3.2074 | -0.2017 | 9.5767 | 0.661 | 4.8864 | 0.0468 | -0.1292 | -0.0715 | -0.0203 | -0.4166 | -0.1827 | -0.0552 | 0.099 | 0.3697 | 0.3585 | 0.1263 | 0.0656 | 0.1545 | 0.076 | 0.1553 | 1.303 | 78.27 | 12.741 | 34 | 0.1266 | -0.3975 | 0.5197 | 1.6933 | -2.0054 | 2.4664 | -0.0776 | 0.0689 | 0.0358 | 0.3916 | 0.0373 | 0.0776 | -0.5096 | 0.0647 | 0.0402 | 0.3585 | 0.0274 | -0.0529 | 0.2022 | 0.0618 | 0.3441 | 5.053 | 55.609 | 26.156 | 35 | 0.5232 | 0.1335 | -0.6245 | 2.576 | -1.8643 | 2.1867 | 0.1214 | 0.0198 | 0.0849 | 0.2198 | -0.0666 | 0.3215 | -0.3238 | 0.0146 | -0.0548 | 0.2117 | 0.0233 | 0.0035 | 0.0537 | -0.0131 | 0.2655 | 3.898 | 45.958 | 41.977 | 36 | 7.0772 | 6.67 | 4.7117 | 6.295 | 4.4483 | 3.1455 | 1.3958 | 0.7474 | -2.4586 | 1.4737 | 0.4744 | -2.3968 | 1.0025 | 0.4063 | -1.8703 | 1.3353 | 0.3724 | -0.344 | 1.0471 | 0.6605 | 1.7288 | 9.778 | 61.893 | 18.131 | 37 | 1.7585 | 0.4628 | 0.596 | 0.129 | 0.1604 | 0.2113 | -0.0675 | 0.7595 | -0.2907 | -0.0709 | 0.1688 | -0.1104 | -0.1041 | 0.243 | -0.1013 | 0.7998 | 0.1952 | 0.1609 | 0.4621 | 0.0217 | 0.2322 | 6.001 | 72.904 | -0.185 | 38 | 2.1357 | 0.9748 | 0.2032 | 9.2794 | 0.1142 | 2.0064 | 0.0347 | 0.3702 | -0.0483 | -0.2797 | -0.015 | -0.188 | -0.1699 | 0.0551 | -0.0198 | 0.2784 | 0.0532 | 0.0158 | 0.1799 | 0.0247 | 0.1688 | 3.268 | 77.524 | 6.429 | 39 | 0.0691 | -0.2938 | 0 | 9.1213 | 0 | 11.2501 | 0.2297 | 0.1567 | 0.0463 | -1.2817 | -0.5565 | -0.2893 | 1.2034 | 0.4609 | 0.3267 | 0.9214 | 0.3893 | 0.144 | 0.5471 | -0.0329 | 0.281 | 0.868 | 67.46 | -6.307 | 40 | 3.2348 | 0.9895 | 3.2892 | 0.3698 | 0.6298 | 6.9283 | 0.4452 | -0.6092 | -1.1009 | 0.0503 | -0.3409 | -0.3357 | 0.7838 | 0.0737 | -0.1044 | 0.6571 | -0.0283 | -0.2628 | 0.5525 | 0.083 | 1.0815 | -8.427 | 52.69 | -5.033 |
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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 | A7 - 33 | 2 | X-RAY DIFFRACTION | 2 | A34 - 99 | 3 | X-RAY DIFFRACTION | 3 | A100 - 131 | 4 | X-RAY DIFFRACTION | 4 | A132 - 153 | 5 | X-RAY DIFFRACTION | 5 | A154 - 204 | 6 | X-RAY DIFFRACTION | 6 | A205 - 221 | 7 | X-RAY DIFFRACTION | 7 | A222 - 247 | 8 | X-RAY DIFFRACTION | 8 | A248 - 263 | 9 | X-RAY DIFFRACTION | 9 | A264 - 280 | 10 | X-RAY DIFFRACTION | 10 | A281 - 311 | 11 | X-RAY DIFFRACTION | 11 | B10 - 42 | 12 | X-RAY DIFFRACTION | 12 | B43 - 96 | 13 | X-RAY DIFFRACTION | 13 | B97 - 114 | 14 | X-RAY DIFFRACTION | 14 | B115 - 153 | 15 | X-RAY DIFFRACTION | 15 | B154 - 191 | 16 | X-RAY DIFFRACTION | 16 | B192 - 204 | 17 | X-RAY DIFFRACTION | 17 | B205 - 219 | 18 | X-RAY DIFFRACTION | 18 | B220 - 241 | 19 | X-RAY DIFFRACTION | 19 | B242 - 287 | 20 | X-RAY DIFFRACTION | 20 | B288 - 311 | 21 | X-RAY DIFFRACTION | 21 | C1 - 4 | 22 | X-RAY DIFFRACTION | 22 | C5 - 8 | 23 | X-RAY DIFFRACTION | 23 | C9 - 15 | 24 | X-RAY DIFFRACTION | 24 | C16 - 20 | 25 | X-RAY DIFFRACTION | 25 | C21 - 34 | 26 | X-RAY DIFFRACTION | 26 | C35 - 43 | 27 | X-RAY DIFFRACTION | 27 | C44 - 47 | 28 | X-RAY DIFFRACTION | 28 | C48 - 61 | 29 | X-RAY DIFFRACTION | 29 | C62 - 70 | 30 | X-RAY DIFFRACTION | 30 | C71 - 74 | 31 | X-RAY DIFFRACTION | 31 | D4 - 7 | 32 | X-RAY DIFFRACTION | 32 | D8 - 16 | 33 | X-RAY DIFFRACTION | 33 | D17 - 20 | 34 | X-RAY DIFFRACTION | 34 | D21 - 30 | 35 | X-RAY DIFFRACTION | 35 | D31 - 43 | 36 | X-RAY DIFFRACTION | 36 | D44 - 47 | 37 | X-RAY DIFFRACTION | 37 | D48 - 55 | 38 | X-RAY DIFFRACTION | 38 | D56 - 61 | 39 | X-RAY DIFFRACTION | 39 | D62 - 66 | 40 | X-RAY DIFFRACTION | 40 | D67 - 72 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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