ソフトウェア | 名称 | バージョン | 分類 | NB |
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d*TREK | 8.0SSIデータスケーリング | | REFMAC | 5.2.0019精密化 | | PDB_EXTRACT | 3.006 | データ抽出 | | CrystalClear | | データ収集 | | d*TREK | | データ削減 | | PHASER | | 位相決定 | | | |
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精密化 | 開始モデル: 1s9u 解像度: 2.01→30.75 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.939 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 6.515 / SU ML: 0.094 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.13 / ESU R Free: 0.127 / 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 | 0.213 | 2463 | 5.1 % | RANDOM |
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Rwork | 0.178 | - | - | - |
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all | 0.236 | 49796 | - | - |
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obs | 0.18 | 48639 | 97.7 % | - |
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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: 1.2 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso max: 81.39 Å2 / Biso mean: 22.692 Å2 / Biso min: 9.11 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.43 Å2 | 0.22 Å2 | 0 Å2 |
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2- | - | 0.43 Å2 | 0 Å2 |
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3- | - | - | -0.65 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.01→30.75 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3345 | 0 | 75 | 411 | 3831 |
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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_d0.007 | 0.022 | 3549 | X-RAY DIFFRACTION | r_angle_refined_deg1.036 | 1.945 | 4844 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.644 | 5 | 416 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg31.863 | 23.626 | 171 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.736 | 15 | 532 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.4 | 15 | 22 | X-RAY DIFFRACTION | r_chiral_restr0.073 | 0.2 | 506 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 2754 | X-RAY DIFFRACTION | r_nbd_refined0.208 | 0.3 | 1676 | X-RAY DIFFRACTION | r_nbtor_refined0.316 | 0.5 | 2444 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.196 | 0.5 | 510 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.231 | 0.3 | 59 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.244 | 0.5 | 35 | X-RAY DIFFRACTION | r_mcbond_it0.312 | 1.5 | 2103 | X-RAY DIFFRACTION | r_mcangle_it0.554 | 2 | 3379 | X-RAY DIFFRACTION | r_scbond_it1.02 | 3 | 1564 | X-RAY DIFFRACTION | r_scangle_it1.583 | 4.5 | 1465 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.009→2.061 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.312 | 164 | - |
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Rwork | 0.27 | 3339 | - |
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all | - | 3503 | - |
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obs | - | - | 95.76 % |
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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 | 7.197 | -3.0861 | 2.2302 | 11.2887 | -2.1159 | 7.1958 | -0.2079 | -0.9887 | 0.0075 | 0.7835 | 0.4343 | 0.4245 | -0.2762 | -0.3482 | -0.2264 | 0.0205 | -0.0246 | 0.0111 | 0.1155 | -0.0235 | -0.0052 | -50.1261 | 49.8137 | 38.9502 | 2 | 2.4616 | 0.9819 | -2.7926 | 1.0358 | 1.0007 | 10.1107 | -0.1247 | -0.1631 | 0.1293 | -0.0795 | 0.2083 | -0.1965 | -0.2752 | 0.9779 | -0.0836 | -0.0616 | -0.027 | -0.0165 | 0.1291 | 0.0111 | 0.0432 | -40.5794 | 42.9732 | 23.4825 | 3 | 5.2237 | 3.0444 | -5.4075 | 2.0523 | -1.9612 | 10.6943 | 0.0553 | -0.376 | -0.0844 | 0.2416 | 0.1181 | -0.2096 | 0.4837 | 0.9724 | -0.1733 | 0.004 | 0.071 | -0.0694 | 0.2757 | -0.0194 | 0.0117 | -36.2997 | 36.044 | 29.534 | 4 | 3.7996 | -1.6702 | -2.1787 | 7.6549 | 0.8946 | 11.183 | 0.32 | -0.1887 | -0.6145 | 0.3865 | -0.1702 | 0.1783 | 0.6591 | 0.3947 | -0.1499 | -0.0298 | 0.027 | -0.0823 | 0.0535 | 0.0516 | 0.0526 | -46.1478 | 31.8813 | 35.1367 | 5 | 1.835 | 1.8857 | 4.3802 | 10.0353 | 6.3612 | 12.834 | -0.0671 | 0.956 | -0.6542 | 0.2384 | 0.9738 | -0.7685 | 1.7623 | 2.2033 | -0.9067 | 0.2446 | 0.2736 | -0.0881 | 0.2961 | -0.1042 | 0.1631 | -38.72 | 25.8754 | 24.5921 | 6 | 7.4172 | -1.5382 | 3.6619 | 2.1948 | -2.4135 | 6.3372 | 0.0078 | 0.0925 | -0.1804 | -0.0365 | -0.0593 | -0.125 | 0.4234 | 0.7025 | 0.0515 | -0.0248 | 0.0363 | 0.0145 | 0.0671 | -0.036 | 0.0107 | -41.2663 | 34.1658 | 11.105 | 7 | 2.3516 | -0.1011 | -0.1719 | 2.0271 | -1.124 | 1.3868 | -0.0638 | 0.1406 | 0.0102 | -0.0622 | 0.0695 | -0.0101 | 0.0976 | 0.056 | -0.0058 | -0.0579 | -0.0062 | 0.0072 | -0.0278 | 0.0098 | -0.0476 | -54.7702 | 44.1775 | 12.5488 | 8 | 22.0255 | 6.1958 | -9.6048 | 4.8255 | -1.1916 | 6.7421 | -0.1434 | 1.3667 | -0.1309 | -0.4634 | 0.1395 | 0.0711 | 0.3168 | -0.2722 | 0.0039 | -0.0424 | -0.0101 | -0.0083 | 0.0005 | 0.0308 | -0.0307 | -60.016 | 48.2643 | 6.7519 | 9 | 1.6021 | 0.2311 | -0.4987 | 0.4857 | -0.8928 | 1.6448 | -0.0731 | 0.058 | 0.2724 | 0.1567 | -0.0264 | 0.0441 | -0.4593 | 0.0463 | 0.0995 | -0.0002 | -0.0133 | 0.0044 | -0.0262 | 0.0183 | 0.0113 | -54.8433 | 57.5632 | 15.5296 | 10 | 12.2422 | -1.9196 | -1.0392 | 24.813 | 10.3894 | 38.5178 | -0.1042 | 0.4216 | 1.8238 | 0.929 | -0.1862 | -0.113 | -1.313 | -0.871 | 0.2905 | 0.1464 | -0.0603 | -0.0339 | 0.0392 | 0.0107 | 0.1952 | -51.8673 | 64.6125 | 22.6129 | 11 | 18.2137 | -6.5129 | -11.6272 | 3.8232 | 13.1484 | 61.5141 | 0.5134 | 0.4563 | 1.202 | -0.9758 | -1.4005 | 0.3031 | -0.3188 | 1.4914 | 0.8871 | 0.1796 | -0.1576 | 0.0428 | 0.2389 | 0.1005 | 0.4563 | -41.9989 | 56.8293 | 18.2568 | 12 | 21.0836 | -3.0272 | -17.76 | 0.8207 | 6.0153 | 46.0656 | 0.4333 | -0.5285 | 0.6077 | 0.3326 | 0.1404 | -0.6556 | -1.249 | 1.3869 | -0.5736 | -0.0176 | -0.0779 | 0.0088 | -0.0156 | 0.0113 | 0.1263 | -44.6955 | 53.6498 | 10.6614 | 13 | 1.2838 | -0.1336 | 1.419 | 0.0139 | -0.1477 | 1.5684 | -0.084 | -0.1346 | 0.0453 | -0.1356 | -0.0679 | -0.0193 | -0.343 | 0.3347 | 0.152 | -0.0733 | -0.0432 | 0.0011 | 0.0218 | -0.0132 | 0.0239 | -46.9667 | 50.9405 | 24.0499 | 14 | 19.8711 | 0.349 | -1.8635 | 4.0022 | 3.4211 | 5.6111 | -0.3418 | -0.4449 | 0.3353 | 0.1166 | 0.1833 | -0.2521 | -0.3057 | 0.1509 | 0.1586 | 0.0386 | -0.0278 | -0.023 | -0.0046 | -0.0247 | 0.024 | -48.1662 | 58.0845 | 34.0076 | 15 | 11.5212 | -6.6366 | -0.756 | 11.2121 | 8.7707 | 10.7495 | -0.1369 | 0.0124 | 0.7685 | 0.0571 | -0.1327 | -0.0535 | -0.3587 | 0.2088 | 0.2695 | -0.0438 | -0.0333 | 0.0015 | -0.0502 | -0.0064 | 0.0273 | -54.6075 | 55.7576 | 29.452 | 16 | 2.1934 | -1.1855 | -0.1625 | 2.3756 | 0.8145 | 2.1549 | 0.061 | 0.0934 | -0.1269 | -0.0104 | -0.0311 | 0.0665 | 0.1041 | 0.0822 | -0.03 | -0.0776 | -0.007 | -0.0034 | -0.0279 | 0.0087 | -0.0446 | -53.6316 | 39.421 | 20.4491 | 17 | 18.1967 | -8.9245 | -5.0032 | 8.6004 | -0.1746 | 15.5837 | 0.2552 | 0.2138 | -0.9688 | -0.3835 | -0.2505 | 0.464 | 0.7555 | 0.143 | -0.0047 | 0.0116 | 0.0311 | -0.0742 | -0.0142 | -0.0069 | -0.0078 | -45.8868 | 32.4363 | 22.1261 | 18 | 12.1309 | -0.8891 | -2.2084 | 0.1972 | 1.3357 | 10.8376 | 0.477 | 0.1417 | -0.899 | -0.0849 | -0.1774 | 0.428 | 0.7189 | 0.0293 | -0.2995 | -0.0183 | 0.0098 | -0.0698 | 0.0265 | 0.0188 | 0.0413 | -51.697 | 34.9758 | 27.8969 | 19 | 4.0352 | -3.1395 | -1.5533 | 2.4533 | 1.2163 | 0.6036 | -0.151 | -0.5039 | 0.2118 | 0.1699 | 0.1709 | 0.0581 | -0.0169 | 0.0489 | -0.0199 | -0.051 | -0.0317 | 0.0006 | 0.0304 | 0.0141 | 0.0115 | -55.1631 | 42.6943 | 32.3985 | 20 | 1.7967 | 1.0909 | 3.2118 | 2.2683 | 2.4517 | 10.7053 | -0.0532 | -0.1619 | 0.0029 | -0.0935 | 0.0124 | -0.0425 | -0.2287 | 0.1869 | 0.0407 | -0.1106 | -0.0133 | 0.0379 | 0.0087 | 0.0132 | -0.0212 | -62.7615 | 47.5262 | 23.5641 | 21 | 8.764 | -2.0557 | 2.947 | 18.0486 | 17.1858 | 26.9463 | -0.9734 | 0.6958 | -1.6146 | 0.7677 | 1.6504 | -0.8608 | 0.2835 | -1.1195 | -0.6771 | 0.2123 | 0.1105 | 0.0587 | 0.314 | -0.0822 | 0.0507 | -3.8746 | 83.685 | 35.5261 | 22 | 2.4956 | 0.3731 | -3.6281 | 7.8028 | -6.6118 | 15.0565 | 0.3241 | -0.5188 | 0.1747 | 0.2466 | -0.0702 | -0.2651 | -0.0294 | 0.3021 | -0.2539 | -0.0717 | -0.011 | 0.03 | -0.0516 | -0.0105 | -0.0032 | -11.7181 | 72.3128 | 32.5341 | 23 | 3.168 | 3.0024 | -0.3574 | 6.1579 | 0.1635 | 1.8171 | -0.0519 | 0.091 | 0.0198 | -0.4238 | 0.0258 | 0.0724 | 0.1641 | -0.2503 | 0.0261 | -0.0498 | -0.0231 | -0.0191 | -0.0007 | 0.003 | -0.058 | -15.5068 | 59.1383 | 29.7596 | 24 | 6.8842 | 0.1009 | 2.0288 | 3.0683 | 1.6863 | 4.5823 | 0.1024 | 0.3879 | -0.3452 | -0.3783 | 0.0363 | -0.2262 | 0.3163 | -0.0139 | -0.1387 | 0.1065 | -0.0491 | 0.0168 | -0.0232 | -0.0003 | 0.036 | -13.2633 | 47.9363 | 26.3743 | 25 | 4.9556 | 2.121 | 0.3095 | 4.9178 | -2.081 | 1.2411 | 0.0531 | 0.0768 | -0.2276 | -0.1997 | 0.0098 | -0.2547 | 0.4055 | 0.0055 | -0.0629 | -0.0253 | -0.0036 | -0.0208 | -0.0441 | -0.0106 | -0.0111 | -4.5115 | 54.3633 | 36.296 | 26 | 9.624 | 1.1698 | -5.5602 | 3.5586 | -5.4081 | 9.7674 | -0.2624 | -0.2227 | -1.3763 | -0.384 | -0.3956 | -0.1785 | 1.4388 | 0.0918 | 0.658 | 0.3172 | -0.0178 | -0.0227 | -0.0115 | 0.0191 | 0.2195 | -9.3712 | 40.6154 | 35.424 | 27 | 6.8271 | 0.7706 | 0.3882 | 0.7723 | 3.54 | 17.8569 | 0.0807 | -0.5021 | -0.7951 | 0.4827 | -0.0509 | -0.5576 | 1.4713 | -0.3896 | -0.0297 | 0.3609 | -0.1925 | -0.0455 | 0.0174 | 0.0339 | 0.2381 | -20.2699 | 36.8455 | 32.4087 | 28 | 24.3842 | 2.5299 | 3.9756 | 1.3076 | -1.4757 | 4.0594 | 0.4168 | 0.1775 | -0.4781 | -0.4732 | 0.1118 | 0.4002 | 0.9238 | -0.4937 | -0.5286 | 0.1737 | -0.1942 | -0.0383 | 0.2567 | 0.0056 | 0.1181 | -29.78 | 43.1972 | 34.1814 | 29 | 3.0274 | -1.6408 | 1.4264 | 2.3285 | 0.4221 | 3.9458 | 0.2259 | -0.317 | -0.1451 | 0.0703 | -0.2851 | 0.5431 | 0.1897 | -0.4311 | 0.0592 | -0.0386 | -0.1564 | 0.0399 | 0.198 | 0.0197 | 0.0766 | -33.2616 | 55.3262 | 42.3072 | 30 | 4.4486 | 4.141 | -1.8854 | 10.6789 | -2.972 | 14.1116 | 0.5286 | -0.8207 | 0.1144 | 0.7381 | -0.5052 | 0.6805 | 0.4614 | -0.5212 | -0.0234 | -0.0456 | -0.1059 | 0.0344 | 0.2892 | -0.0474 | 0.1054 | -39.0679 | 58.9891 | 39.985 | 31 | 11.6258 | 8.9414 | -5.2058 | 15.8594 | -7.7443 | 5.4577 | 0.0495 | 0.3694 | 0.5002 | -0.0937 | 0.2546 | 1.1769 | -0.077 | -0.9772 | -0.3041 | -0.0498 | -0.0201 | 0.0143 | 0.1887 | -0.0489 | 0.0395 | -34.0962 | 68.7278 | 34.4916 | 32 | 14.7069 | -2.1471 | 3.0519 | 42.5704 | -5.3309 | 25.4253 | 0.0284 | 0.468 | 1.4019 | -0.6931 | -0.0315 | 1.1307 | -1.0776 | -1.5327 | 0.0031 | 0.0019 | 0.0717 | 0.032 | 0.1946 | 0.0156 | 0.1709 | -31.4928 | 73.7903 | 28.6741 | 33 | 17.7062 | 29.9322 | 0.905 | 52.9298 | 3.9876 | 12.6117 | -0.7174 | -0.4738 | 0.5694 | -1.4871 | 0.1975 | 2.3814 | -0.132 | -2.0287 | 0.5199 | 0.0952 | -0.0586 | -0.1261 | 0.3976 | -0.0431 | 0.1192 | -30.1338 | 62.5233 | 23.4495 | 34 | 3.0766 | 2.5799 | -2.6563 | 3.4197 | -1.8043 | 2.436 | -0.0671 | 0.2554 | 0.117 | -0.087 | 0.0915 | 0.1915 | 0.1236 | -0.503 | -0.0244 | -0.05 | -0.0291 | -0.0042 | 0.1102 | 0.0102 | 0.001 | -26.148 | 62.3821 | 28.5109 | 35 | 10.1367 | 2.4996 | -9.5969 | 7.1911 | -2.0371 | 9.1023 | 0.0138 | 0.2274 | 0.021 | -0.2768 | 0.0653 | 0.3105 | -0.3241 | -0.7764 | -0.0791 | -0.0216 | 0.007 | -0.0114 | 0.0405 | 0.0031 | 0.0542 | -20.1795 | 74.4524 | 30.4135 | 36 | 1.6076 | -0.5078 | -0.6941 | 5.4641 | 0.559 | 1.1708 | 0.1239 | -0.2238 | -0.0336 | 0.3724 | -0.2252 | 0.1031 | 0.108 | -0.2418 | 0.1013 | -0.06 | -0.0931 | -0.0046 | 0.0795 | 0.0052 | -0.0193 | -23.1593 | 60.0432 | 41.7444 | 37 | 9.6866 | -15.437 | -2.3828 | 32.9683 | 11.4724 | 7.6263 | -1.4668 | -0.794 | -1.4101 | 0.1024 | 0.4724 | 1.7228 | 1.7374 | 0.0621 | 0.9944 | 0.1328 | -0.1264 | -0.0163 | 0.0278 | 0.0454 | 0.105 | -19.8913 | 41.7468 | 40.7042 | 38 | 6.6338 | 5.8067 | 1.9395 | 24.6489 | 7.2423 | 4.5068 | 0.1452 | -0.7653 | -0.5283 | 0.9934 | -0.0553 | 0.0431 | 0.7192 | 0.0992 | -0.0899 | 0.0356 | -0.0777 | -0.0137 | 0.0638 | 0.0579 | 0.0094 | -15.6533 | 47.4914 | 37.8809 | 39 | 2.9837 | 0.2294 | 0.2928 | 10.4743 | 0.2215 | 2.0291 | 0.0331 | -0.1219 | 0.1892 | 0.5819 | 0.1334 | -0.024 | -0.0299 | -0.0317 | -0.1665 | -0.0745 | -0.0574 | 0.008 | 0.0074 | 0.0069 | -0.0307 | -13.8874 | 64.0565 | 40.7099 | 40 | 11.9041 | 8.9521 | -8.5195 | 12.1877 | -9.8604 | 8.2835 | 0.6782 | -0.8347 | 0.3423 | 0.5051 | -0.521 | 0.514 | -0.1567 | -0.1795 | -0.1573 | 0.0095 | -0.1174 | 0.0311 | 0.2082 | -0.0559 | -0.0083 | -28.9663 | 63.5468 | 47.8582 |
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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 - 11 | 2 | X-RAY DIFFRACTION | 2 | A12 - 26 | 3 | X-RAY DIFFRACTION | 3 | A27 - 44 | 4 | X-RAY DIFFRACTION | 4 | A45 - 59 | 5 | X-RAY DIFFRACTION | 5 | A60 - 64 | 6 | X-RAY DIFFRACTION | 6 | A65 - 82 | 7 | X-RAY DIFFRACTION | 7 | A83 - 93 | 8 | X-RAY DIFFRACTION | 8 | A94 - 98 | 9 | X-RAY DIFFRACTION | 9 | A99 - 110 | 10 | X-RAY DIFFRACTION | 10 | A111 - 115 | 11 | X-RAY DIFFRACTION | 11 | A116 - 120 | 12 | X-RAY DIFFRACTION | 12 | A121 - 125 | 13 | X-RAY DIFFRACTION | 13 | A126 - 139 | 14 | X-RAY DIFFRACTION | 14 | A140 - 145 | 15 | X-RAY DIFFRACTION | 15 | A146 - 150 | 16 | X-RAY DIFFRACTION | 16 | A151 - 174 | 17 | X-RAY DIFFRACTION | 17 | A175 - 179 | 18 | X-RAY DIFFRACTION | 18 | A180 - 184 | 19 | X-RAY DIFFRACTION | 19 | A185 - 191 | 20 | X-RAY DIFFRACTION | 20 | A192 - 204 | 21 | X-RAY DIFFRACTION | 21 | B-3 - 1 | 22 | X-RAY DIFFRACTION | 22 | B2 - 6 | 23 | X-RAY DIFFRACTION | 23 | B7 - 22 | 24 | X-RAY DIFFRACTION | 24 | B23 - 43 | 25 | X-RAY DIFFRACTION | 25 | B44 - 57 | 26 | X-RAY DIFFRACTION | 26 | B58 - 64 | 27 | X-RAY DIFFRACTION | 27 | B65 - 71 | 28 | X-RAY DIFFRACTION | 28 | B72 - 80 | 29 | X-RAY DIFFRACTION | 29 | B81 - 94 | 30 | X-RAY DIFFRACTION | 30 | B95 - 101 | 31 | X-RAY DIFFRACTION | 31 | B102 - 109 | 32 | X-RAY DIFFRACTION | 32 | B110 - 115 | 33 | X-RAY DIFFRACTION | 33 | B116 - 120 | 34 | X-RAY DIFFRACTION | 34 | B121 - 142 | 35 | X-RAY DIFFRACTION | 35 | B143 - 147 | 36 | X-RAY DIFFRACTION | 36 | B148 - 168 | 37 | X-RAY DIFFRACTION | 37 | B169 - 173 | 38 | X-RAY DIFFRACTION | 38 | B174 - 180 | 39 | X-RAY DIFFRACTION | 39 | B181 - 195 | 40 | X-RAY DIFFRACTION | 40 | B196 - 204 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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