ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データ収集 | PHASER | | 位相決定 | PHENIX | (phenix.refine: 1.7.1_743)精密化 | HKL-2000 | | データ削減 | SCALEPACK | | データスケーリング | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.8245→41.388 Å / SU ML: 0.71 / σ(F): 1.34 / 位相誤差: 31.73 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2511 | 954 | 5.14 % |
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Rwork | 0.1934 | - | - |
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obs | 0.1962 | 18554 | 91.44 % |
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溶媒の処理 | 減衰半径: 0.72 Å / VDWプローブ半径: 1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 83.183 Å2 / ksol: 0.292 e/Å3 |
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原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 47.59 Å2 | -0 Å2 | -0 Å2 |
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2- | - | -15.5982 Å2 | -0 Å2 |
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3- | - | - | -31.9918 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.8245→41.388 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3196 | 615 | 0 | 0 | 3811 |
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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 | 3975 | X-RAY DIFFRACTION | f_angle_d1.147 | 5530 | X-RAY DIFFRACTION | f_dihedral_angle_d20.736 | 1507 | X-RAY DIFFRACTION | f_chiral_restr0.071 | 619 | X-RAY DIFFRACTION | f_plane_restr0.004 | 592 | | | | | |
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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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2.8245-2.9733 | 0.3883 | 95 | 0.299 | 1947 | X-RAY DIFFRACTION | 71 | 2.9733-3.1596 | 0.3462 | 124 | 0.2769 | 2226 | X-RAY DIFFRACTION | 83 | 3.1596-3.4034 | 0.31 | 148 | 0.2565 | 2404 | X-RAY DIFFRACTION | 89 | 3.4034-3.7457 | 0.2968 | 166 | 0.2153 | 2674 | X-RAY DIFFRACTION | 98 | 3.7457-4.2872 | 0.2308 | 149 | 0.1647 | 2722 | X-RAY DIFFRACTION | 100 | 4.2872-5.3996 | 0.211 | 128 | 0.1596 | 2772 | X-RAY DIFFRACTION | 100 | 5.3996-41.3921 | 0.2213 | 144 | 0.1822 | 2855 | 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 | 7.4586 | -0.1782 | 1.4724 | 8.0271 | 4.0242 | 2.9909 | -1.0087 | 0.368 | 1.528 | -0.8934 | 0.5253 | 0.1499 | -3.2212 | 0.1031 | 0.5294 | 1.3647 | 0.1507 | -0.2084 | 0.7376 | 0.1893 | 0.9019 | 12.2652 | 14.2658 | -43.7579 | 2 | 6.3526 | -1.9835 | 0.0061 | 8.8409 | -2.5085 | 5.7279 | -0.5265 | 0.1741 | 1.1808 | -0.2331 | 0.2329 | -0.6216 | -1.3984 | 0.8714 | 0.2135 | 1.1127 | -0.1548 | -0.149 | 0.6599 | 0.0852 | 0.4735 | 15.6584 | 4.9022 | -34.6502 | 3 | 6.2211 | 2.79 | -0.4784 | 2.4727 | 0.172 | 7.563 | -0.0051 | -0.2054 | -0.6457 | 0.0968 | 0.0588 | 0.0822 | 2.4515 | 0.8012 | 0.0525 | 1.0053 | 0.4891 | 0.1578 | 0.3667 | -0.1254 | 0.65 | 11.664 | -27.768 | -16.1735 | 4 | 1.8253 | -0.5105 | -0.9218 | 7.7683 | -2.578 | 7.2558 | -0.0379 | 0.285 | 0.3522 | 0.2961 | -0.1648 | -0.5574 | 0.0984 | 0.8743 | 0.1061 | 0.2655 | 0.1918 | 0.0318 | 0.5392 | -0.0579 | 0.5351 | 17.3205 | -13.5118 | -11.2116 | 5 | 3.6626 | -2.8094 | 2.2026 | 4.0166 | -2.0169 | 7.9645 | -0.2671 | 0.1697 | 0.1025 | 0.4717 | -0.0622 | -0.4484 | 1.103 | 1.5057 | 0.3033 | 0.8057 | 0.3416 | -0.0494 | 0.8457 | 0.0014 | 0.3887 | 20.2668 | -20.1033 | -15.6087 | 6 | 5.5059 | 2.9537 | -3.5236 | 5.9574 | -1.3859 | 5.0933 | 0.1319 | -1.0518 | 0.115 | 1.2435 | 0.052 | 0.2568 | 0.2559 | 0.4397 | -0.2094 | 0.9732 | 0.2751 | 0.0468 | 0.6157 | -0.0612 | 0.5373 | 9.7834 | -18.0296 | 0.8064 | 7 | 5.4729 | -3.1485 | -4.2444 | 2.7643 | 3.355 | 6.938 | -1.1898 | 0.2972 | -0.9812 | 1.2593 | 0.2194 | 1.1619 | 2.2548 | -0.6423 | 1.0897 | 2.2733 | -0.0401 | -0.1222 | 0.8651 | -0.0666 | 1.0283 | -3.2631 | -27.6013 | -9.0862 | 8 | 2.5079 | 0.9175 | 1.628 | 1.3523 | 1.1841 | 5.8742 | 0.2283 | 0.3616 | -0.8024 | 0.1272 | 0.0839 | 0.1369 | 0.3734 | 2.2268 | 0.0394 | 2.2057 | 0.8664 | 0.064 | 1.8502 | 0.0004 | 0.6018 | 32.0447 | -37.5917 | -26.3093 | 9 | 4.7613 | 1.8361 | 1.186 | 5.6971 | 3.4367 | 2.6829 | 0.4067 | 0.5196 | -0.2952 | -1.0087 | -0.2365 | -0.2097 | 2.2162 | 2.0098 | 0.2556 | 2.1549 | 0.951 | 0.2156 | 1.6172 | 0.0957 | 0.7069 | 30.5415 | -39.2483 | -21.8304 |
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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 (resseq 1:31)2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resseq 32:100)3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resseq 101:149)4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resseq 150:210)5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resseq 211:310)6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resseq 311:376)7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resseq 377:402)8 | X-RAY DIFFRACTION | 8 | chain 'B'9 | X-RAY DIFFRACTION | 9 | chain 'C' | | | | | | | | |
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