ソフトウェア | 名称 | バージョン | 分類 | NB |
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XDS | | データ削減 | | Aimless | | データスケーリング | | PHASER | | 位相決定 | | PHENIX | 1.14_3260精密化 | | PDB_EXTRACT | 3.25 | データ抽出 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 4c09 解像度: 2.608→44.245 Å / SU ML: 0.38 / 交差検証法: THROUGHOUT / σ(F): 1.36 / 位相誤差: 25.93 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2355 | 771 | 4.96 % |
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Rwork | 0.1763 | 14779 | - |
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obs | 0.1792 | 15550 | 97.91 % |
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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: 263.95 Å2 / Biso mean: 42.9972 Å2 / Biso min: 0.48 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.608→44.245 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3269 | 0 | 199 | 20 | 3488 |
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Biso mean | - | - | 78.94 | 29.04 | - |
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残基数 | - | - | - | - | 425 |
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Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | 数 | Refine-ID | Rms | タイプ |
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1 | 1 | A1306 | X-RAY DIFFRACTION | 9.014 | TORSIONAL1 | 2 | B1306 | X-RAY DIFFRACTION | 9.014 | TORSIONAL | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | % reflection obs (%) |
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2.7713-2.7713 | 0.3364 | 138 | 0.2379 | 2373 | 97 | 2.9852-2.9852 | 0.315 | 147 | 0.2369 | 2386 | 98 | 3.2855-3.2855 | 0.3049 | 110 | 0.1997 | 2453 | 99 | 3.7607-3.7607 | 0.2132 | 130 | 0.1746 | 2479 | 99 | 4.7373-4.7373 | 0.1913 | 134 | 0.1453 | 2476 | 98 | 4.7374-4.7374 | 0.2064 | 112 | 0.1573 | 2612 | 97 |
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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 | 3.8701 | -3.907 | 1.6325 | 4.3303 | -0.527 | 3.331 | -0.1862 | 0.1268 | 0.0957 | 0.0858 | 0.0509 | 0.0222 | -0.4798 | -0.1184 | 0.1068 | 0.377 | 0.0163 | -0.0055 | 0.2225 | 0.0209 | 0.2068 | 44.1318 | 25.7083 | 13.1143 | 2 | 3.6919 | 1.7319 | 3.5443 | 8.0967 | -0.9345 | 4.3226 | -0.2586 | -0.0353 | 0.7565 | -0.1849 | -0.2179 | 0.1085 | -1.0428 | -0.0526 | 0.6379 | 0.5137 | 0.0314 | 0.0561 | 0.2322 | -0.0264 | 0.3166 | 49.6253 | 34.6071 | 10.1314 | 3 | 7.8161 | 1.5241 | 2.1701 | 0.9538 | -0.231 | 4.7688 | 0.0129 | 0.5066 | 0.3819 | -0.1421 | -0.0112 | 0.1557 | -0.4138 | -0.1369 | -0.0011 | 0.3563 | 0.0876 | 0.0399 | 0.2306 | 0.019 | 0.2336 | 46.2049 | 23.7654 | -1.428 | 4 | 5.0256 | 0.5993 | -0.761 | 2.0104 | 0.5981 | 3.6354 | -0.0691 | 0.1592 | -0.1504 | -0.1357 | 0.0862 | 0.0804 | 0.1975 | -0.3558 | -0.0066 | 0.2731 | 0.0089 | -0.0318 | 0.2022 | 0.0169 | 0.1848 | 38.4907 | 11.8048 | 10.2964 | 5 | 9.3781 | -5.862 | 2.9752 | 5.796 | -1.9225 | 0.9457 | -0.4117 | -0.5443 | 0.5285 | 0.176 | 0.7743 | -0.7661 | -0.8584 | -0.1838 | -0.4534 | 1.2663 | 0.2853 | -0.228 | 1.1979 | -0.4973 | 0.7012 | 21.9599 | 4.3448 | 11.4424 | 6 | 8.6022 | 5.152 | 0.6616 | 6.4028 | 1.4034 | 7.2454 | -0.056 | -0.1056 | 0.6207 | 0.1068 | 0.0078 | 0.3485 | -0.8724 | -0.0344 | 0.0403 | 0.3303 | 0.1055 | -0.0091 | 0.3061 | 0.0056 | 0.2045 | 34.1735 | 21.8969 | 33.6039 | 7 | 8.3402 | 3.7872 | 4.7025 | 4.6909 | 0.4143 | 3.635 | 0.3642 | 0.4968 | 0.5626 | 0.0118 | -0.0617 | 0.7171 | -0.8212 | -0.9031 | -0.096 | 0.4248 | 0.1965 | 0.0787 | 0.5556 | 0.0487 | 0.3811 | 24.3432 | 24.0511 | 36.3619 | 8 | 4.8141 | 1.446 | -0.4913 | 1.9666 | 0.6169 | 6.1706 | 0.0828 | -0.5033 | 0.3539 | 0.3577 | -0.1755 | 0.0558 | -0.4236 | 0.1962 | 0.0812 | 0.3492 | -0.0013 | -0.003 | 0.2809 | 0.024 | 0.2317 | 36.819 | 16.7371 | 46.6631 | 9 | 5.2365 | -0.7642 | 0.4459 | 1.4029 | -2.0812 | 4.9226 | 0.0681 | -0.3989 | 0.4427 | 0.3532 | -0.0003 | -0.1141 | -0.4997 | 0.1535 | -0.0834 | 0.3055 | 0.0163 | -0.0145 | 0.3212 | -0.0428 | 0.2293 | 47.4401 | 19.5316 | 35.605 | 10 | 6.7423 | 3.6549 | 1.162 | 7.7684 | 0.0399 | 5.2099 | -0.0046 | 0.0075 | -0.0688 | -0.2183 | -0.0479 | -0.5605 | 0.1082 | 0.8127 | -0.0177 | 0.2111 | -0.0105 | 0.0381 | 0.3714 | 0.0005 | 0.1908 | 52.147 | 16.4047 | 33.991 | 11 | 2.0211 | 2.4929 | -2.6392 | 3.708 | -3.6512 | 3.6938 | -0.2279 | -0.3961 | 0.4031 | 0.6208 | -0.1411 | -1.0984 | -1.076 | -0.1469 | 0.2511 | 1.0913 | 0.2186 | -0.3166 | 0.9572 | 0.1638 | 0.6936 | 63.8941 | 22.1643 | 34.7416 |
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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 9 through 52 )A9 - 52 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 53 through 66 )A53 - 66 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 67 through 122 )A67 - 122 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 123 through 218 )A123 - 218 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 219 through 219 )A219 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 9 through 52 )B9 - 52 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 53 through 66 )B53 - 66 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 67 through 146 )B67 - 146 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 147 through 177 )B147 - 177 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 178 through 218 )B178 - 218 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 219 through 219 )B219 | | | | | | | | | | | | | | | | | | | | | | |
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