ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0019精密化 | ADSC | | データ収集 | MOSFLM | | データ削減 | SOLVE | | 位相決定 | |
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精密化 | 構造決定の手法: 多重同系置換 / 解像度: 2→18.72 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.924 / SU B: 9.112 / SU ML: 0.129 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.233 / ESU R Free: 0.193 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.25824 | 1235 | 3 % | RANDOM |
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Rwork | 0.2087 | - | - | - |
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all | 0.21014 | 39936 | - | - |
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obs | 0.21014 | 39936 | 100 % | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 45.852 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.05 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.05 Å2 | 0 Å2 |
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3- | - | - | 0 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→18.72 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5198 | 0 | 0 | 242 | 5440 |
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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 | 0.022 | 5366 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 3807 | X-RAY DIFFRACTION | r_angle_refined_deg1.134 | 1.952 | 7235 | X-RAY DIFFRACTION | r_angle_other_deg0.825 | 3 | 9239 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.149 | 5 | 634 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg32.131 | 24.207 | 271 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.637 | 15 | 1018 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg14.486 | 15 | 34 | X-RAY DIFFRACTION | r_chiral_restr0.133 | 0.2 | 759 | X-RAY DIFFRACTION | r_gen_planes_refined0.003 | 0.02 | 5866 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 1137 | X-RAY DIFFRACTION | r_nbd_refined0.18 | 0.2 | 871 | X-RAY DIFFRACTION | r_nbd_other0.185 | 0.2 | 3805 | X-RAY DIFFRACTION | r_nbtor_refined0.179 | 0.2 | 2420 | X-RAY DIFFRACTION | r_nbtor_other0.081 | 0.2 | 2992 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.12 | 0.2 | 274 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.206 | 0.2 | 21 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.16 | 0.2 | 58 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.194 | 0.2 | 11 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_other | | | X-RAY DIFFRACTION | r_mcbond_it1.987 | 4 | 4117 | X-RAY DIFFRACTION | r_mcbond_other0.387 | 4 | 1271 | X-RAY DIFFRACTION | r_mcangle_it2.34 | 6 | 5057 | X-RAY DIFFRACTION | r_scbond_it2.454 | 6 | 2760 | X-RAY DIFFRACTION | r_scangle_it3.388 | 10 | 2170 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2→2.107 Å / Total num. of bins used: 10
| Rfactor | 反射数 | %反射 |
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Rfree | 0.285 | 190 | - |
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Rwork | 0.239 | 6797 | - |
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obs | - | - | 100 % |
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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 | 1.4835 | 1.715 | -0.6164 | 2.3466 | -1.2344 | 6.8918 | 0.572 | -0.0742 | -0.0744 | 0.4134 | -0.4429 | -0.2746 | 0.127 | 0.6825 | -0.129 | 0.1434 | -0.0945 | -0.0524 | 0.0984 | -0.0444 | 0.1007 | 42.9409 | 29.162 | 34.7559 | 2 | 4.6867 | -0.7187 | 1.0777 | 2.218 | -0.6219 | 2.5552 | 0.0245 | -0.3111 | 0.2559 | 0.3613 | -0.0043 | -0.0159 | -0.3352 | -0.0321 | -0.0202 | 0.1503 | -0.0215 | 0.0341 | 0.0698 | -0.0932 | 0.0631 | 31.7836 | 34.4991 | 32.3358 | 3 | 9.8459 | 2.3403 | 3.8808 | 26.3061 | -17.3685 | 23.2659 | 0.4357 | -0.5525 | -0.2242 | 1.1265 | -0.5382 | -0.4779 | 0.2392 | -0.6775 | 0.1025 | 0.2657 | -0.0346 | 0.0286 | 0.047 | -0.003 | 0.0422 | 23.2005 | 17.878 | 39.1217 | 4 | 0.3577 | 0.053 | -0.847 | 3.0336 | 0.7032 | 3.4131 | 0.0141 | -0.0113 | 0.1301 | 0.1813 | -0.0012 | 0.11 | 0.1239 | -0.3425 | -0.0129 | 0.0327 | 0.0142 | 0.0253 | 0.1154 | -0.0373 | 0.118 | 20.554 | 27.6524 | 25.7871 | 5 | 15.3364 | 8.0383 | 2.0544 | 11.7848 | -0.0254 | 0.4356 | 0.1302 | -1.0654 | -0.8843 | 0.3597 | 0.4208 | 0.0794 | 0.1411 | -0.1564 | -0.551 | 0.3497 | 0.0482 | -0.089 | 0.2388 | 0.265 | 0.2057 | 27.0124 | 14.644 | 28.5507 | 6 | 2.0864 | 0.151 | -1.3299 | 2.3591 | 0.8554 | 4.8258 | -0.0432 | -0.0189 | -0.2184 | 0.0873 | -0.0109 | 0.0617 | 0.3754 | -0.2825 | 0.0541 | 0.0331 | -0.0571 | -0.0154 | 0.1112 | 0.0128 | 0.1242 | 21.5346 | 16.9876 | 15.7107 | 7 | 2.5118 | 1.1707 | 0.8602 | 1.7887 | -0.8004 | 2.2173 | -0.0785 | 0.0824 | -0.1124 | -0.0191 | 0.0251 | -0.0459 | 0.0589 | -0.0961 | 0.0534 | 0.0265 | -0.0009 | 0.0237 | 0.1308 | -0.0172 | 0.0812 | 25.8114 | 19.1582 | 6.5024 | 8 | 2.154 | 0.8667 | 1.344 | 24.1001 | 39.1716 | 63.6706 | -1.6429 | 0.5998 | -0.0752 | -0.4064 | 1.6066 | 0.1967 | 2.1615 | 1.9361 | 0.0362 | 0.3527 | -0.1432 | 0.0927 | 0.4454 | -0.1524 | 0.3325 | 41.7846 | 9.7896 | 1.4362 | 9 | 14.1561 | -6.219 | 10.3701 | 4.9436 | -5.0773 | 7.7196 | -0.0226 | 0.4487 | -0.1265 | -0.2984 | -0.1377 | -0.1262 | 0.1956 | 0.301 | 0.1603 | 0.0116 | -0.0007 | 0.0488 | 0.139 | -0.0005 | 0.1015 | 37.2324 | 19.8523 | 2.2855 | 10 | 0.9619 | -0.0938 | -0.3943 | 0.7923 | 0.2487 | 2.2225 | 0.0317 | -0.014 | 0.1844 | 0.0252 | 0.0345 | -0.1417 | -0.2872 | 0.1612 | -0.0661 | 0.0404 | -0.0536 | -0.007 | 0.0999 | -0.0073 | 0.1338 | 45.1574 | 31.4702 | 16.0042 | 11 | 27.9602 | 11.2983 | -8.145 | 7.0112 | 0.4082 | 7.9686 | -0.3863 | -0.7589 | 1.9659 | -0.4632 | 0.8645 | 0.5057 | -0.0489 | 0.2871 | -0.4782 | 0.0557 | -0.0827 | -0.1428 | 0.1638 | -0.2703 | 0.2853 | 50.3763 | 40.8687 | 35.3305 | 12 | 12.3964 | -3.1749 | 5.2021 | 3.4585 | -2.4741 | 4.9082 | -0.1081 | 0.6752 | -0.7442 | -1.2738 | -0.0917 | 0.0376 | 0.953 | 0.0378 | 0.1998 | 0.8213 | -0.0742 | 0.0707 | -0.1514 | -0.0825 | -0.1187 | 41.2322 | -12.3982 | 6.8353 | 13 | 3.0392 | -1.6292 | -1.0593 | 4.3725 | -0.0291 | 6.0123 | -0.1341 | -0.2299 | -0.5906 | -1.4155 | 0.0582 | 0.4909 | 1.4309 | -0.7794 | 0.076 | 0.7588 | -0.2486 | -0.0187 | -0.2629 | 0.0032 | 0.0315 | 37.5998 | -16.9512 | 13.991 | 14 | 22.6057 | -3.8959 | -7.8328 | 3.9163 | 1.2144 | 5.6179 | -0.1764 | 0.8644 | -2.0886 | -0.2583 | -0.8022 | 0.6879 | 1.6816 | -1.7364 | 0.9786 | 0.6099 | -0.3115 | 0.0418 | -0.0741 | 0.109 | 0.2006 | 35.7424 | -22.0559 | 22.1733 | 15 | 7.1645 | -3.3147 | -2.6599 | 7.4213 | 0.0366 | 6.1615 | -0.2319 | -0.2219 | 0.0063 | -0.3638 | 0.2765 | 0.4237 | 0.5934 | -0.4969 | -0.0446 | 0.1623 | -0.0539 | 0.0856 | 0.0161 | 0.1012 | 0.0129 | 39.2468 | -8.3212 | 28.2751 | 16 | 3.0973 | 2.0079 | -1.6262 | 5.1023 | -2.2943 | 4.7516 | -0.0316 | -0.0347 | -0.0384 | -0.1168 | -0.1354 | 0.1097 | 0.5059 | -0.0771 | 0.167 | 0.1183 | 0.0076 | 0.0613 | 0.0508 | 0.058 | 0.0396 | 41.5832 | -7.059 | 33.0629 | 17 | 6.6282 | -4.7419 | 2.8284 | 8.4247 | -2.5336 | 8.1319 | -0.4253 | -0.3243 | -0.5329 | 0.3088 | 0.1295 | 0.043 | 0.8065 | -0.2803 | 0.2958 | 0.1528 | -0.0494 | -0.0541 | 0.0607 | -0.0106 | 0.1255 | 40.9078 | 18.7781 | 31.4844 | 18 | 1.0717 | 0.4037 | -0.713 | 2.9831 | -1.8351 | 4.0957 | -0.0382 | -0.1426 | -0.0378 | 0.1167 | -0.3288 | -0.4573 | 0.0054 | 0.4868 | 0.367 | -0.0284 | 0.0269 | 0.0133 | 0.1299 | 0.1339 | 0.1245 | 54.1084 | 4.8275 | 24.4645 | 19 | 4.8739 | 1.7547 | 0.2781 | 4.7669 | -0.7911 | 4.9146 | -0.1054 | 0.4095 | -0.2425 | -1.133 | -0.1731 | -0.5374 | 1.3547 | 0.3551 | 0.2785 | 0.4228 | 0.1617 | 0.2575 | -0.081 | 0.042 | -0.0755 | 54.0014 | -6.0835 | 5.0144 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | AA12 - 20 | 12 - 20 | 2 | X-RAY DIFFRACTION | 2 | AA21 - 78 | 21 - 78 | 3 | X-RAY DIFFRACTION | 3 | AA79 - 86 | 79 - 86 | 4 | X-RAY DIFFRACTION | 4 | AA87 - 124 | 87 - 124 | 5 | X-RAY DIFFRACTION | 5 | AA125 - 150 | 125 - 150 | 6 | X-RAY DIFFRACTION | 6 | AA151 - 201 | 151 - 201 | 7 | X-RAY DIFFRACTION | 7 | AA202 - 233 | 202 - 233 | 8 | X-RAY DIFFRACTION | 8 | AA234 - 240 | 234 - 240 | 9 | X-RAY DIFFRACTION | 9 | AA241 - 255 | 241 - 255 | 10 | X-RAY DIFFRACTION | 10 | AA256 - 338 | 256 - 338 | 11 | X-RAY DIFFRACTION | 11 | AA339 - 347 | 339 - 347 | 12 | X-RAY DIFFRACTION | 12 | BB13 - 39 | 13 - 39 | 13 | X-RAY DIFFRACTION | 13 | BB40 - 87 | 40 - 87 | 14 | X-RAY DIFFRACTION | 14 | BB88 - 103 | 88 - 103 | 15 | X-RAY DIFFRACTION | 15 | BB104 - 151 | 104 - 151 | 16 | X-RAY DIFFRACTION | 16 | BB152 - 189 | 152 - 189 | 17 | X-RAY DIFFRACTION | 17 | BB190 - 198 | 190 - 198 | 18 | X-RAY DIFFRACTION | 18 | BB199 - 287 | 199 - 287 | 19 | X-RAY DIFFRACTION | 19 | BB288 - 342 | 288 - 342 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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