ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.10.1_2155: ???)精密化 | PDB_EXTRACT | 3.27 | データ抽出 | XDS | | データ削減 | Aimless | | データスケーリング | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 3.2→48.703 Å / SU ML: 0.47 / 交差検証法: THROUGHOUT / σ(F): 1.91 / 位相誤差: 28.35 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2853 | 2687 | 4.7 % |
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Rwork | 0.2261 | - | - |
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obs | 0.2288 | 57159 | 99.32 % |
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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 |
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精密化ステップ | サイクル: LAST / 解像度: 3.2→48.703 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6287 | 0 | 4 | 3 | 6294 |
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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_d0.005 | 6398 | X-RAY DIFFRACTION | f_angle_d0.652 | 8710 | X-RAY DIFFRACTION | f_dihedral_angle_d15.237 | 3800 | X-RAY DIFFRACTION | f_chiral_restr0.044 | 1019 | X-RAY DIFFRACTION | f_plane_restr0.003 | 1132 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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3.2001-3.2582 | 0.3255 | 153 | 0.3096 | 2881 | X-RAY DIFFRACTION | 100 | 3.2582-3.3209 | 0.3196 | 171 | 0.283 | 2825 | X-RAY DIFFRACTION | 99 | 3.3209-3.3887 | 0.2778 | 145 | 0.2544 | 2895 | X-RAY DIFFRACTION | 99 | 3.3887-3.4623 | 0.2905 | 142 | 0.2569 | 2810 | X-RAY DIFFRACTION | 99 | 3.4623-3.5428 | 0.3069 | 168 | 0.2533 | 2851 | X-RAY DIFFRACTION | 99 | 3.5428-3.6314 | 0.2691 | 154 | 0.2598 | 2834 | X-RAY DIFFRACTION | 100 | 3.6314-3.7296 | 0.3038 | 174 | 0.2515 | 2843 | X-RAY DIFFRACTION | 99 | 3.7296-3.8393 | 0.316 | 167 | 0.2537 | 2830 | X-RAY DIFFRACTION | 99 | 3.8393-3.9631 | 0.3098 | 134 | 0.2433 | 2913 | X-RAY DIFFRACTION | 99 | 3.9631-4.1047 | 0.2913 | 124 | 0.2353 | 2846 | X-RAY DIFFRACTION | 100 | 4.1047-4.269 | 0.2521 | 139 | 0.2205 | 2861 | X-RAY DIFFRACTION | 99 | 4.269-4.4631 | 0.2829 | 97 | 0.1996 | 2940 | X-RAY DIFFRACTION | 99 | 4.4631-4.6983 | 0.2691 | 105 | 0.1921 | 2874 | X-RAY DIFFRACTION | 99 | 4.6983-4.9923 | 0.1895 | 118 | 0.19 | 2895 | X-RAY DIFFRACTION | 99 | 4.9923-5.3774 | 0.2553 | 138 | 0.2023 | 2874 | X-RAY DIFFRACTION | 99 | 5.3774-5.9177 | 0.2623 | 123 | 0.2252 | 2899 | X-RAY DIFFRACTION | 100 | 5.9177-6.772 | 0.301 | 152 | 0.2343 | 2870 | X-RAY DIFFRACTION | 100 | 6.772-8.5246 | 0.2323 | 117 | 0.2199 | 2896 | X-RAY DIFFRACTION | 100 | 8.5246-48.703 | 0.3386 | 166 | 0.2328 | 2835 | X-RAY DIFFRACTION | 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 | -0.0136 | 0.0188 | -0.0165 | 0.1793 | 0.047 | 0.0616 | -0.4383 | 0.991 | 0.7585 | -0.6119 | 0.5614 | 2.3888 | -0.0628 | -0.3629 | -0.0408 | 1.8155 | -0.4401 | -0.1857 | 2.1448 | -0.2176 | 2.2129 | -37.9079 | -9.515 | -30.3164 | 2 | 2.5948 | 0.284 | -0.9027 | 2.2655 | 0.4799 | 5.4184 | -0.1396 | -0.586 | -0.1636 | 0.184 | -0.0364 | 0.1765 | 0.5559 | -0.5469 | 0.1368 | 0.7644 | 0.0166 | 0.1509 | 1.081 | -0.0287 | 1.0546 | -17.7197 | 13.5779 | -3.8437 | 3 | 9.6819 | -2.1548 | -3.8714 | 5.005 | 1.9507 | 7.2401 | -0.539 | 0.2896 | -0.4018 | 0.879 | 0.9288 | -0.4395 | 1.6544 | 0.9137 | -0.0885 | 0.7785 | 0.1141 | -0.1245 | 1.0449 | -0.2163 | 1.0557 | -1.1107 | 14.7121 | -17.7284 | 4 | 0.1857 | -0.6024 | 0.2339 | 5.7032 | 0.0959 | 4.3195 | 0.7151 | 0.4926 | 1.3799 | -0.17 | -0.1167 | -0.1237 | -1.8552 | -0.2422 | -0.1894 | 1.2312 | 0.1522 | 0.2369 | 1.0501 | -0.0646 | 1.2207 | -8.9506 | 35.0169 | -18.3148 | 5 | 2.2688 | 2.152 | -0.9455 | 2.1649 | -0.5224 | 4.5863 | -0.0243 | -0.5641 | 0.2567 | 0.0619 | 0.0285 | -0.1628 | -0.1746 | 0.2687 | 0.0776 | 0.6996 | 0.0109 | 0.1091 | 1.0138 | -0.2229 | 0.9727 | -5.6809 | 25.4316 | -4.6509 | 6 | 4.9272 | 4.3726 | -1.4177 | 6.8089 | -0.9175 | 3.9595 | 0.414 | -0.9407 | -0.2488 | 1.0866 | -0.2551 | -0.3887 | -0.2558 | 0.7972 | -0.1232 | 0.7829 | 0.1595 | -0.0176 | 1.4741 | -0.0808 | 0.8873 | -6.553 | 21.0807 | 12.3763 | 7 | 2.3644 | 4.0185 | 1.9989 | 7.5353 | 1.2252 | 6.4405 | 0.0495 | -1.1959 | 0.5113 | 0.3334 | 0.3181 | 1.2366 | 0.0774 | -0.9426 | -0.2355 | 1.092 | -0.0382 | 0.2922 | 1.7412 | 0.1395 | 1.349 | -28.602 | 15.7358 | 15.168 | 8 | 0.1188 | -0.4469 | -0.3374 | 1.6294 | 1.4971 | 2.0202 | 0.1276 | -0.9527 | -1.4149 | -0.1532 | 0.445 | 0.9187 | 2.7814 | 0.272 | 0.7624 | 1.8117 | -0.2562 | 0.0827 | 2.4309 | 0.2147 | 2.0937 | -22.3177 | -18.0629 | -20.2177 | 9 | 4.8898 | 5.7028 | 5.0632 | 6.7319 | 5.9246 | 5.3168 | 0.2797 | 0.0761 | -1.0029 | -0.8177 | -0.0238 | -1.0834 | 0.6181 | 0.3471 | 0.1686 | 1.4369 | -0.3513 | 0.0253 | 1.8315 | -0.3361 | 1.5633 | -23.4242 | -8.5303 | -26.26 | 10 | 3.3511 | -0.392 | 0.3515 | 4.2689 | 1.9163 | 6.2976 | -0.0395 | 0.2899 | -0.1091 | -0.7343 | -0.2522 | 0.4636 | 0.1335 | -0.7681 | 0.2951 | 0.9051 | -0.0163 | -0.0486 | 0.5917 | -0.0426 | 0.8391 | -11.2337 | 2.5197 | -39.9869 | 11 | 1.1676 | 0.6136 | -1.889 | 4.9142 | 1.4282 | 5.7279 | 0.0892 | 0.3066 | 0.2426 | -0.9842 | -0.1172 | 0.0229 | -0.5477 | -0.0406 | 0.0113 | 0.8612 | 0.0255 | -0.0034 | 0.7039 | -0.0205 | 0.8864 | 0.214 | 15.3677 | -40.7393 | 12 | 4.7185 | 2.4781 | -1.3806 | 3.291 | 0.5002 | 2.2493 | -0.6682 | 0.945 | -0.1084 | -0.6529 | 0.6827 | 0.1486 | -0.153 | -0.0766 | 0.1832 | 1.4299 | -0.0221 | -0.1609 | 0.922 | -0.1078 | 1.0253 | -7.9332 | -0.1883 | -57.1121 | 13 | 2.3614 | 0.654 | -0.1288 | 9.726 | 3.8058 | 4.6733 | -0.0639 | 0.0438 | -0.3911 | -0.9576 | -0.1329 | -0.5596 | 0.1964 | -0.4555 | 0.3634 | 1.2326 | -0.0093 | -0.2151 | 0.7984 | 0.0684 | 1.0772 | -8.9115 | -13.0365 | -52.4732 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 4 through 51 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 52 through 212 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 213 through 236 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 237 through 363 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 364 through 456 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 457 through 511 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 512 through 552 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 12 through 35 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 36 through 62 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 63 through 212 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 213 through 481 )12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 482 through 525 )13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 526 through 548 ) | | | | | | | | | | | | |
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