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 | | MOLREP | | 位相決定 | | REFMAC | | 精密化 | | PDB_EXTRACT | 3.1 | データ抽出 | | HKL-2000 | | 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: 2.85→39.12 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.931 / WRfactor Rfree: 0.3066 / WRfactor Rwork: 0.2296 / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.7421 / SU B: 48.665 / SU ML: 0.394 / SU R Cruickshank DPI: 1.1525 / SU Rfree: 0.3903 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 1.153 / ESU R Free: 0.39 / 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 | 0.2785 | 930 | 5.1 % | RANDOM |
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Rwork | 0.2152 | - | - | - |
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obs | 0.2184 | 18236 | 99.58 % | - |
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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: 184.43 Å2 / Biso mean: 81.1238 Å2 / Biso min: 49.8 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.46 Å2 | 0.23 Å2 | 0 Å2 |
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2- | - | 0.46 Å2 | 0 Å2 |
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3- | - | - | -0.69 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.85→39.12 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3981 | 0 | 31 | 17 | 4029 |
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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_d0.013 | 0.022 | 4084 | X-RAY DIFFRACTION | r_angle_refined_deg1.513 | 1.976 | 5519 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.334 | 5 | 497 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.785 | 23.166 | 199 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg19.766 | 15 | 720 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.296 | 15 | 40 | X-RAY DIFFRACTION | r_chiral_restr0.092 | 0.2 | 613 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.021 | 3086 | X-RAY DIFFRACTION | r_mcbond_it0.451 | 1.5 | 2487 | X-RAY DIFFRACTION | r_mcangle_it0.855 | 2 | 4012 | X-RAY DIFFRACTION | r_scbond_it1.213 | 3 | 1597 | X-RAY DIFFRACTION | r_scangle_it2.086 | 4.5 | 1507 | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.851→2.924 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.358 | 75 | - |
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Rwork | 0.326 | 1241 | - |
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all | - | 1316 | - |
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obs | - | - | 99.4 % |
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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 | 23.1977 | -1.3394 | -4.746 | 8.2702 | 4.0575 | 5.7732 | 0.1168 | -0.6596 | 0.8263 | 0.6839 | -0.1585 | -0.3931 | -1.2815 | -0.1988 | 0.0417 | 0.7946 | -0.1245 | -0.0093 | 0.2761 | -0.0868 | 0.3574 | 21.062 | -0.662 | 11.651 | 2 | 2.3013 | -2.8807 | -5.6988 | 12.1672 | -1.9275 | 7.2647 | 0.0102 | -0.1516 | -0.0701 | 1.0167 | 0.0818 | 0.8828 | -0.4022 | -0.2999 | -0.0921 | 0.4051 | -0.1033 | 0.0826 | 0.2964 | -0.0259 | 0.54 | 10.915 | -9.339 | 12.453 | 3 | -2.7546 | 4.1079 | -9.2653 | 32.5148 | -42.8327 | 43.4257 | 0.8177 | 0.7462 | 0.679 | -0.6773 | 0.5486 | 0.6832 | -0.2022 | -1.5742 | -1.3663 | 0.8273 | 0.2157 | 0.1973 | 0.8196 | 0.031 | 0.4438 | 12.379 | -1.383 | 2.545 | 4 | 18.3967 | -10.6446 | 12.8383 | 7.6801 | -7.1955 | 10.8283 | -1.2041 | 0.5179 | 0.6983 | 1.3345 | -0.1015 | -0.5943 | -1.8902 | -0.5987 | 1.3056 | 1.0102 | -0.0115 | -0.1515 | 0.4797 | -0.1807 | 0.5927 | 20.558 | 0.944 | -0.084 | 5 | 5.0566 | 0.1156 | 1.5578 | 1.9436 | -1.7774 | 7.9361 | 0.2806 | -0.5565 | -0.1872 | 0.3685 | -0.2548 | -0.3954 | 0.0579 | 0.9748 | -0.0258 | 0.2707 | -0.1547 | 0.017 | 0.486 | -0.0568 | 0.5532 | 29.612 | -7.598 | 4.682 | 6 | -4.5484 | 3.216 | -6.1945 | -4.1425 | 0.9994 | 58.3696 | -0.1975 | 0.0439 | -0.1039 | -0.1214 | 0.2909 | 0.1073 | 1.5863 | 0.217 | -0.0934 | 0.4527 | -0.0907 | 0.0715 | 0.4592 | 0.0925 | 0.6134 | 15.556 | -15.482 | 6.096 | 7 | 20.3273 | 13.8137 | 3.3471 | 4.3936 | -10.7991 | 25.258 | 0.2764 | 1.5785 | -0.5088 | -0.583 | 0.751 | 0.3953 | 1.5444 | -0.3825 | -1.0274 | 0.478 | -0.2688 | 0.0421 | 0.6278 | -0.2284 | 0.6572 | 15.981 | -11.183 | -3.671 | 8 | 26.2648 | 18.2865 | -4.6771 | 13.7941 | 1.0268 | 13.1786 | 0.12 | -0.7786 | 0.9859 | 0.0743 | -0.892 | 1.2071 | -0.4596 | -0.2304 | 0.7719 | 0.403 | -0.0028 | 0.0226 | 0.3703 | -0.1458 | 0.575 | 20.481 | 5.334 | -10.379 | 9 | -4.4469 | 0.174 | -1.5565 | 3.3001 | 6.9067 | 11.3719 | -0.0504 | 0.0772 | 0.1727 | 0.1478 | -0.1854 | -0.0843 | 0.4883 | -0.5351 | 0.2359 | 0.5057 | -0.1422 | 0.0702 | 0.3021 | 0.0207 | 0.5661 | 26.366 | -3.3 | -8.906 | 10 | 39.8134 | 5.0122 | -18.5155 | 43.3103 | -18.5724 | 8.3099 | 2.5927 | 1.4787 | 0.4918 | 1.148 | -1.6353 | 0.8233 | 0.1562 | 5.3891 | -0.9574 | 1.2362 | 0.163 | 0.1688 | 1.8702 | -0.044 | 0.4426 | 36.037 | -6.623 | -4.837 | 11 | 13.8662 | -4.3926 | -3.1017 | 13.6392 | 3.8159 | 18.2269 | 0.0976 | -0.6318 | -1.4812 | 0.803 | 0.2703 | -0.063 | 0.5382 | 0.0268 | -0.3679 | 0.5049 | -0.0176 | 0.0864 | 0.3044 | 0.0716 | 0.4575 | 28.283 | -13.763 | -3.994 | 12 | 5.2621 | -2.3713 | 3.0025 | -0.3352 | 1.9518 | 6.5511 | -0.338 | 0.3429 | 0.5528 | -0.5447 | -0.1099 | 0.1734 | -1.0048 | -0.5303 | 0.4479 | 0.6329 | -0.2128 | -0.0044 | 0.5464 | 0.1581 | 0.7698 | 22.516 | 6.136 | -15.356 | 13 | -0.1625 | -3.0334 | -7.8847 | -2.8246 | 2.4277 | 13.461 | 0.4444 | 0.3577 | 0.0123 | -0.085 | -0.0956 | -0.0077 | -0.6395 | -0.8548 | -0.3488 | 0.5298 | -0.1589 | -0.0267 | 0.3744 | 0.0485 | 0.7007 | 27.814 | -0.353 | -18.432 | 14 | 6.5406 | 2.3579 | -3.0898 | 2.8136 | -1.3362 | 12.6276 | -0.3945 | -0.2895 | -0.1685 | 0.2459 | 0.0807 | -0.4758 | 0.7848 | 0.9155 | 0.3138 | 0.4492 | 0.0063 | 0.0848 | 0.2589 | -0.0567 | 0.4574 | 35.083 | -10.819 | -15.299 | 15 | 3.0534 | 0.3041 | -1.8132 | 17.5967 | -4.716 | 7.262 | -0.1486 | 0.6225 | -0.3055 | -0.4754 | 0.0637 | 0.1089 | 0.9771 | -0.7243 | 0.0849 | 0.4407 | -0.1319 | -0.0061 | 0.255 | -0.127 | 0.3659 | 25.567 | -11.105 | -21.853 | 16 | 4.7944 | 2.7467 | 0.5257 | 9.5828 | 2.7975 | 6.1784 | 0.384 | 0.2293 | -0.0254 | 0.3379 | -0.2979 | -0.8051 | 0.5735 | 0.576 | -0.086 | 0.353 | -0.0035 | 0.0995 | 0.3046 | 0.0194 | 0.3856 | 40.81 | -5.703 | -25.035 | 17 | 73.2455 | 68.7439 | -10.4516 | 31.3557 | 5.5921 | 44.6437 | 1.4229 | 1.4699 | -1.2607 | 1.1288 | 2.7424 | -0.2287 | 1.505 | -0.8683 | -4.1653 | 1.4605 | -0.247 | 0.0211 | 0.1084 | -0.2757 | 1.0721 | 31.604 | -22.413 | -27.824 | 18 | 17.161 | -10.9016 | 1.3899 | 19.4742 | -13.4689 | 5.5898 | -0.1861 | 0.4462 | -0.7538 | -1.7836 | 0.3003 | 0.3236 | 1.048 | -0.6298 | -0.1142 | 0.728 | -0.044 | -0.0702 | 0.3669 | -0.1064 | 0.2849 | 26.876 | -8.373 | -34.035 | 19 | 6.8593 | -4.3178 | -3.9313 | 18.1537 | 0.6472 | 4.4278 | -0.1082 | -0.0868 | 0.3911 | 0.2479 | 0.4699 | -0.4622 | 0.3362 | 0.0518 | -0.3618 | 0.4525 | 0.0435 | 0.0805 | 0.2499 | -0.0299 | 0.2699 | 37.546 | -0.553 | -34.854 | 20 | 4.0855 | -20.1542 | -13.2459 | 40.2238 | 17.4883 | 6.7309 | -0.1401 | -0.3556 | -0.0196 | 0.1781 | 0.8141 | -0.5952 | 0.6446 | 0.0646 | -0.674 | 1.198 | 0.1182 | -0.1416 | 0.4728 | 0.0099 | 0.5716 | 42.709 | -12.726 | -37.864 | 21 | 3.5679 | -3.3845 | 5.8224 | 8.4935 | 1.0355 | 12.0109 | -0.3598 | 0.5915 | 0.3781 | 0.3048 | 0.5988 | 1.384 | -0.5695 | -0.6175 | -0.2389 | 0.4905 | -0.0284 | -0.0183 | 0.8046 | 0.368 | 0.9169 | -8.195 | 32.362 | -81.555 | 22 | 4.3349 | 0.1429 | -3.9644 | 11.7516 | -2.3838 | 10.607 | 0.0528 | 0.5285 | 0.6156 | -0.307 | -0.056 | -0.1726 | -0.8899 | 0.6529 | 0.0033 | 0.4226 | -0.0051 | -0.0192 | 0.3321 | -0.0319 | 0.474 | 4.411 | 36.733 | -80.305 | 23 | 7.844 | 7.1164 | -16.7041 | 3.7621 | -4.6586 | 20.5409 | 0.2969 | -0.5474 | 0.7768 | 0.9481 | 0.2075 | 0.8609 | -0.2345 | 0.0018 | -0.5043 | 0.6849 | 0.1441 | 0.0788 | 0.3054 | 0.0675 | 0.6792 | -3.167 | 34.776 | -70.183 | 24 | 2.6574 | 0.2449 | -2.8295 | -2.2778 | -2.0849 | 2.346 | 0.1542 | 0.3688 | 0.4434 | -0.0193 | 0.111 | 0.4907 | -0.978 | -0.6068 | -0.2652 | 0.856 | 0.1743 | -0.2918 | 0.4073 | 0.0248 | 1.0793 | -9.316 | 28.401 | -70.196 | 25 | 10.7837 | 1.8777 | -3.18 | 6.0443 | -1.7768 | 1.0361 | -0.8015 | 0.6093 | -0.7524 | -0.4798 | 0.7475 | 0.6328 | 0.5196 | -0.0563 | 0.054 | 0.5608 | -0.0638 | -0.0909 | 0.3918 | -0.0044 | 0.6334 | -6.388 | 19.559 | -79.939 | 26 | 16.4893 | 0.1188 | 12.5881 | -3.7807 | -4.2984 | 9.3973 | 0.3798 | 0.7316 | -0.7142 | -0.3955 | 0.1992 | 0.1332 | 0.1763 | 0.4453 | -0.5789 | 0.703 | -0.0527 | 0.024 | 0.3538 | -0.1064 | 0.5883 | 7.428 | 27.565 | -77.664 | 27 | 9.6997 | 11.8832 | -0.2274 | 7.856 | 2.9358 | 30.2008 | -0.0886 | -0.5159 | -0.6519 | 0.7493 | 0.0593 | -0.9094 | 1.1987 | 1.2888 | 0.0293 | 0.5692 | 0.1857 | -0.082 | 0.5093 | -0.0244 | 0.8566 | 3.534 | 24.984 | -68.161 | 28 | 12.0677 | 4.4207 | -1.3862 | 6.9578 | 1.2469 | 2.1576 | 0.3163 | 0.5096 | 0.949 | 0.8821 | -0.2774 | 0.1017 | -0.2998 | -0.3816 | -0.0389 | 0.6217 | 0.1492 | 0.0169 | 0.311 | 0.0486 | 0.6651 | -12.909 | 25.855 | -60.205 | 29 | 1.3307 | -2.0044 | 2.1033 | 11.9663 | -1.365 | 21.8473 | -0.7925 | 0.6649 | 0.282 | -0.3101 | 0.5782 | 0.5371 | 1.3977 | 0.3508 | 0.2143 | 0.6916 | -0.0678 | 0.1374 | 0.4315 | 0.0993 | 0.5683 | -9.241 | 14.522 | -69.38 | 30 | -5.6235 | 0.2339 | 2.5861 | 8.6339 | -10.0573 | 11.9262 | -0.8229 | 0.3583 | -0.3074 | -1.0206 | 0.3196 | -0.9574 | -0.3446 | 0.7927 | 0.5032 | 0.8727 | -0.059 | 0.3575 | 0.4042 | -0.0108 | 0.783 | -0.009 | 14.459 | -72.812 | 31 | 22.2553 | -0.0276 | -1.5162 | 1.1002 | -1.6208 | 5.8224 | -0.7376 | -0.6975 | 2.3064 | 0.7177 | 0.4575 | -0.3685 | -0.2362 | -0.0296 | 0.2801 | 0.6676 | 0.1381 | -0.0541 | 0.308 | -0.1716 | 0.6366 | -13.17 | 22.898 | -56.545 | 32 | -0.2771 | 7.2029 | -2.825 | 5.5543 | -4.8174 | 0.6216 | 0.4461 | -0.2908 | 0.4138 | 0.2915 | -0.1904 | 0.0801 | 0.2329 | -0.205 | -0.2557 | 0.7438 | 0.0331 | 0.1583 | 0.7586 | -0.0553 | 0.5124 | -18.966 | 17.09 | -57.519 | 33 | 9.9179 | -13.2706 | 0.6272 | 7.1475 | -5.3134 | -2.7136 | 0.4935 | 0.1652 | 0.9237 | 0.1072 | -0.9572 | -0.7826 | -0.115 | 0.5219 | 0.4636 | 0.989 | -0.2005 | 0.1133 | 0.6711 | 0.0193 | 0.5816 | -7.689 | 11.508 | -59.324 | 34 | 21.7009 | 2.6212 | -4.5249 | 8.4931 | 0.5561 | 3.5568 | 0.185 | 1.2796 | -0.5834 | -0.5426 | -0.1363 | -0.5044 | 0.1933 | -0.1269 | -0.0487 | 0.7664 | 0.2005 | 0.0976 | 0.2691 | -0.0022 | 0.4219 | -3.877 | 4.806 | -66.141 | 35 | 0.2337 | -1.7818 | -0.1589 | 3.3161 | 0.2311 | 7.522 | 0.3534 | -0.1407 | 0.0481 | 0.1249 | -0.4894 | -0.1072 | 0.7803 | -0.0501 | 0.1359 | 0.7175 | -0.0906 | 0.0759 | 0.4596 | 0.0309 | 0.3719 | -9.904 | 5.476 | -55.686 | 36 | 9.6646 | -4.3605 | 3.1321 | 4.6847 | -5.9318 | 10.1129 | -0.0943 | 0.1166 | -0.0409 | -0.9395 | -0.5885 | -0.7101 | 0.3518 | 0.7066 | 0.6828 | 0.831 | 0.2666 | 0.1643 | 0.1851 | 0.0721 | 0.6077 | -2.04 | -2.294 | -56.597 | 37 | 2.9389 | 0.7923 | 2.4394 | 0.434 | -3.7267 | 6.902 | 0.1876 | -0.0387 | -0.414 | 0.07 | -0.5582 | -0.7816 | 0.2228 | 1.2946 | 0.3706 | 0.6486 | 0.0661 | 0.04 | 0.4119 | 0.1201 | 0.54 | -3.004 | 3.233 | -45.342 | 38 | 3.3394 | -0.8375 | -1.1771 | 2.0398 | -4.6082 | 1.3523 | -0.2242 | -0.2936 | -0.1927 | 0.2031 | -0.0883 | -0.1902 | 0.0172 | 0.0368 | 0.3126 | 0.5155 | 0.005 | 0.0652 | 0.2439 | -0.0166 | 0.4436 | -14.313 | 4.304 | -43.049 | 39 | 15.352 | -10.1682 | -9.3267 | 8.5955 | 3.1443 | 3.7608 | 0.0092 | -0.3413 | -1.3536 | -1.1698 | -0.3782 | 1.4554 | 0.7637 | 0.431 | 0.369 | 0.702 | 0.1276 | 0.0067 | 0.4658 | -0.0534 | 0.4321 | -17.662 | -4.134 | -48.918 | 40 | 16.1687 | -2.4747 | 0.2833 | 11.5219 | -20.208 | 3.1508 | 0.3521 | 2.209 | -0.1203 | -0.3327 | 0.379 | 0.2686 | 0.1943 | 0.1842 | -0.7311 | 1.1525 | 0.2422 | -0.0424 | 0.4366 | -0.0569 | 0.6286 | -9.605 | -11.316 | -49.02 |
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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 | A148 - 166 | 2 | X-RAY DIFFRACTION | 2 | A167 - 179 | 3 | X-RAY DIFFRACTION | 3 | A180 - 187 | 4 | X-RAY DIFFRACTION | 4 | A188 - 199 | 5 | X-RAY DIFFRACTION | 5 | A200 - 215 | 6 | X-RAY DIFFRACTION | 6 | A216 - 221 | 7 | X-RAY DIFFRACTION | 7 | A222 - 229 | 8 | X-RAY DIFFRACTION | 8 | A230 - 237 | 9 | X-RAY DIFFRACTION | 9 | A238 - 247 | 10 | X-RAY DIFFRACTION | 10 | A248 - 252 | 11 | X-RAY DIFFRACTION | 11 | A253 - 260 | 12 | X-RAY DIFFRACTION | 12 | A261 - 280 | 13 | X-RAY DIFFRACTION | 13 | A281 - 289 | 14 | X-RAY DIFFRACTION | 14 | A290 - 306 | 15 | X-RAY DIFFRACTION | 15 | A307 - 327 | 16 | X-RAY DIFFRACTION | 16 | A328 - 353 | 17 | X-RAY DIFFRACTION | 17 | A354 - 358 | 18 | X-RAY DIFFRACTION | 18 | A359 - 373 | 19 | X-RAY DIFFRACTION | 19 | A374 - 389 | 20 | X-RAY DIFFRACTION | 20 | A390 - 397 | 21 | X-RAY DIFFRACTION | 21 | B148 - 166 | 22 | X-RAY DIFFRACTION | 22 | B167 - 179 | 23 | X-RAY DIFFRACTION | 23 | B180 - 187 | 24 | X-RAY DIFFRACTION | 24 | B188 - 199 | 25 | X-RAY DIFFRACTION | 25 | B200 - 215 | 26 | X-RAY DIFFRACTION | 26 | B216 - 221 | 27 | X-RAY DIFFRACTION | 27 | B222 - 229 | 28 | X-RAY DIFFRACTION | 28 | B230 - 238 | 29 | X-RAY DIFFRACTION | 29 | B239 - 252 | 30 | X-RAY DIFFRACTION | 30 | B253 - 260 | 31 | X-RAY DIFFRACTION | 31 | B261 - 276 | 32 | X-RAY DIFFRACTION | 32 | B277 - 285 | 33 | X-RAY DIFFRACTION | 33 | B286 - 293 | 34 | X-RAY DIFFRACTION | 34 | B294 - 308 | 35 | X-RAY DIFFRACTION | 35 | B309 - 343 | 36 | X-RAY DIFFRACTION | 36 | B344 - 358 | 37 | X-RAY DIFFRACTION | 37 | B359 - 368 | 38 | X-RAY DIFFRACTION | 38 | B369 - 380 | 39 | X-RAY DIFFRACTION | 39 | B381 - 390 | 40 | X-RAY DIFFRACTION | 40 | B391 - 396 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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