ソフトウェア | 名称 | バージョン | 分類 |
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Aimless | 0.7.7データスケーリング | PHENIX | 1.19 | 精密化 | PDB_EXTRACT | 3.27 | データ抽出 | XDS | | データ削減 | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 7XPR 解像度: 2.4→46.93 Å / SU ML: 0.31 / 交差検証法: THROUGHOUT / σ(F): 1.34 / 位相誤差: 37.28 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2928 | 1823 | 5.05 % |
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Rwork | 0.2576 | 34266 | - |
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obs | 0.2594 | 36089 | 99.47 % |
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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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原子変位パラメータ | Biso max: 111.8 Å2 / Biso mean: 46.1317 Å2 / Biso min: 22.36 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.4→46.93 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5776 | 0 | 78 | 230 | 6084 |
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Biso mean | - | - | 48.91 | 45.03 | - |
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残基数 | - | - | - | - | 742 |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 13 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.4-2.46 | 0.3562 | 150 | 0.3283 | 2565 | 2715 | 100 | 2.46-2.54 | 0.3832 | 147 | 0.3149 | 2590 | 2737 | 99 | 2.54-2.62 | 0.2984 | 118 | 0.2975 | 2645 | 2763 | 100 | 2.62-2.71 | 0.3091 | 145 | 0.2869 | 2634 | 2779 | 100 | 2.71-2.82 | 0.3696 | 132 | 0.2883 | 2574 | 2706 | 99 | 2.82-2.95 | 0.3403 | 143 | 0.3003 | 2626 | 2769 | 100 | 2.95-3.11 | 0.2728 | 126 | 0.2723 | 2617 | 2743 | 99 | 3.11-3.3 | 0.3208 | 135 | 0.2719 | 2637 | 2772 | 99 | 3.3-3.55 | 0.3382 | 155 | 0.2574 | 2624 | 2779 | 100 | 3.55-3.91 | 0.2537 | 130 | 0.2366 | 2647 | 2777 | 100 | 3.91-4.48 | 0.2607 | 143 | 0.2188 | 2654 | 2797 | 100 | 4.48-5.64 | 0.272 | 135 | 0.2305 | 2703 | 2838 | 100 | 5.64-46.93 | 0.2591 | 164 | 0.2515 | 2750 | 2914 | 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 | 5.3516 | -0.5034 | 2.16 | 3.5784 | 0.1538 | 4.763 | 0.0218 | -0.7129 | 0.0883 | 0.6025 | -0.0928 | 0.3728 | 0.194 | -0.0145 | 0.0573 | 0.632 | -0.0616 | 0.0329 | 0.4642 | -0.0376 | 0.3904 | 15.2403 | 23.1203 | -2.7096 | 2 | 2.57 | 0.1907 | 0.0035 | 1.8883 | 0.0226 | 1.1278 | 0.0213 | -0.0337 | 0.1423 | 0.0076 | 0.0072 | -0.3552 | -0.0374 | 0.0983 | -0.0232 | 0.4753 | -0.0607 | 0.0133 | 0.2416 | -0.0309 | 0.4004 | 26.7761 | 21.9722 | -22.0347 | 3 | 2.6594 | 0.1353 | 1.0975 | 2.9131 | 0.7088 | 1.3181 | -0.0145 | 0.0267 | 0.0136 | -0.159 | 0.0829 | 0.0026 | -0.1488 | 0.0545 | -0.0767 | 0.4127 | -0.0308 | 0.0769 | 0.271 | 0.009 | 0.3582 | 13.6094 | 22.4255 | -26.3519 | 4 | 2.6045 | 1.0731 | -0.8096 | 1.3864 | -0.1882 | 2.8803 | -0.2997 | 0.5655 | 0.0611 | -0.7137 | 0.3398 | -0.0659 | 0.0581 | -0.0729 | -0.1405 | 0.5848 | -0.0269 | 0.0891 | 0.367 | 0.0167 | 0.2643 | 20.8656 | -14.61 | -57.8077 | 5 | 1.3772 | -0.783 | -0.3381 | 1.3372 | -0.3344 | 2.3022 | 0.0966 | 0.4516 | -0.33 | -0.3766 | -0.0773 | -0.3133 | 0.2151 | -0.0695 | -0.0456 | 0.4268 | 0.0313 | 0.0152 | 0.2145 | -0.0495 | 0.4574 | 19.1104 | -20.6072 | -47.9639 | 6 | 2.274 | 0.6243 | 0.3307 | 7.2221 | -1.3657 | 3.9352 | -0.1723 | -0.421 | 0.2857 | 0.0508 | 0.0532 | -0.8459 | -0.083 | 0.2164 | 0.0785 | 0.4996 | -0.0133 | -0.0654 | 0.2016 | -0.0756 | 0.4347 | 30.8319 | -8.429 | -28.2747 | 7 | 2.5905 | 0.4678 | -0.6487 | 2.088 | 0.3426 | 1.0052 | 0.035 | -0.0429 | -0.081 | 0.1568 | 0.0577 | -0.3219 | 0.066 | 0.0918 | -0.0991 | 0.4526 | 0.0504 | 0.0111 | 0.2222 | -0.0311 | 0.355 | 24.9222 | -14.7044 | -35.1247 | 8 | 0.9285 | -1.5069 | 0.1252 | 8.6578 | 0.7226 | 2.5079 | -0.0277 | -0.0579 | -0.0087 | 0.1897 | 0.139 | -0.1031 | 0.2652 | 0.0237 | -0.0849 | 0.1568 | -0.0441 | 0.0159 | 0.2408 | 0.0007 | 0.2189 | 15.4077 | -11.8549 | -27.0303 | 9 | 3.2136 | -0.3608 | -1.2412 | 5.2197 | 0.963 | 4.7764 | -0.0912 | -0.1127 | -0.0098 | 0.6321 | 0.0475 | -0.1005 | 0.7103 | -0.1791 | 0.0162 | 0.3185 | -0.0161 | 0.0079 | 0.1993 | 0.0513 | 0.3205 | 6.9231 | -20.1303 | -29.4671 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 4 through 99 )A4 - 99 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 100 through 273 )A100 - 273 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 274 through 374 )A274 - 374 | 4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 4 through 56 )B4 - 56 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 57 through 138 )B57 - 138 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 139 through 167 )B139 - 167 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 168 through 293 )B168 - 293 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 294 through 324 )B294 - 324 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 325 through 374 )B325 - 374 | | | | | | | | | | | | | | | | | | |
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