ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.8.1_1168精密化 | PDB_EXTRACT | 3.27 | データ抽出 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | SHARP | | 位相決定 | |
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精密化 | 構造決定の手法: 単一同系置換・異常分散 / 解像度: 2.103→34.937 Å / SU ML: 0.28 / 交差検証法: THROUGHOUT / σ(F): 1.59 / 位相誤差: 25.19 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2686 | 954 | 5 % |
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Rwork | 0.2305 | 18111 | - |
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obs | 0.2324 | 19065 | 98.16 % |
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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: 115.53 Å2 / Biso mean: 38.12 Å2 / Biso min: 2.32 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.103→34.937 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1117 | 0 | 20 | 24 | 1161 |
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Biso mean | - | - | 90.92 | 34.06 | - |
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残基数 | - | - | - | - | 136 |
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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_d0.007 | 1141 | X-RAY DIFFRACTION | f_angle_d1.037 | 1501 | X-RAY DIFFRACTION | f_chiral_restr0.076 | 151 | X-RAY DIFFRACTION | f_plane_restr0.004 | 196 | X-RAY DIFFRACTION | f_dihedral_angle_d15.949 | 489 | | | | | |
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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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2.103-2.2136 | 0.2892 | 123 | 0.2592 | 2336 | 91 | 2.2136-2.3523 | 0.2825 | 135 | 0.25 | 2553 | 98 | 2.3523-2.5338 | 0.3222 | 135 | 0.2403 | 2581 | 100 | 2.5338-2.7887 | 0.2463 | 138 | 0.2393 | 2610 | 100 | 2.7887-3.192 | 0.3086 | 137 | 0.2583 | 2617 | 100 | 3.192-4.0207 | 0.2692 | 140 | 0.2136 | 2668 | 100 | 4.0207-34.937 | 0.2392 | 146 | 0.2171 | 2746 | 98 |
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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 | 0.0006 | -0.0004 | -0.0001 | 0.0018 | -0 | -0.0001 | 0.0033 | 0.0035 | 0.0035 | 0.0003 | 0.002 | 0.0029 | 0.0059 | 0.0102 | -0 | 0.2911 | -0.141 | -0.0227 | 0.214 | -0.0256 | 0.3499 | -7.6442 | 32.4805 | 3.1246 | 2 | 0.0001 | 0.0003 | 0.0003 | 0.0004 | -0.0012 | -0.0001 | -0.0265 | 0.0069 | -0.0009 | 0.0276 | 0.005 | -0.0121 | 0.0136 | 0.0038 | 0 | 0.0954 | -0.4297 | 0.0001 | 0.0344 | -0.0726 | 0.2526 | -19.0119 | 22.1923 | 3.657 | 3 | 0.0015 | 0.0008 | -0.0013 | 0.0003 | 0.0019 | -0.0012 | -0.0168 | 0.0063 | 0.0082 | 0.0143 | 0.0009 | -0.0018 | -0.0206 | -0.0031 | 0 | -0.0564 | -0.329 | -0.0144 | 0.0304 | -0.0641 | 0.141 | -35.1254 | 9.1207 | -1.2127 | 4 | 0.0021 | -0 | 0.0005 | 0.0009 | -0.0007 | 0.0017 | 0.0051 | 0.0001 | -0.0042 | 0.0029 | 0.0107 | -0.0068 | -0.0065 | 0.0185 | -0 | 0.0233 | 0.0515 | 0.0454 | 0.0649 | 0.0195 | 0.0492 | -50.9166 | -1.6309 | -7.6388 | 5 | 0.0026 | -0.0001 | -0.0011 | 0 | 0.0005 | 0.0009 | -0.0161 | -0.0011 | -0.0025 | -0 | -0.0003 | 0.0034 | 0.0093 | 0.0075 | 0 | -0.0008 | -0.0146 | -0.0118 | 0.0658 | -0.0536 | -0.0577 | -61.2328 | -6.2746 | -9.5373 | 6 | 0.0008 | 0.0008 | -0.0007 | 0.0006 | 0.0002 | 0.0016 | -0.002 | -0.0018 | 0.0025 | 0.0078 | 0.0062 | -0.0117 | -0.0027 | -0.0087 | -0 | 0.0566 | -0.0824 | -0.003 | 0.2183 | -0.0126 | 0.0729 | -67.9433 | -10.3742 | -11.6307 | 7 | 0.0012 | -0.0005 | -0.0003 | 0.0006 | 0.0001 | 0.0016 | 0.0065 | 0.0057 | -0.0025 | -0.0032 | 0.005 | -0.0005 | 0.0022 | -0.0059 | 0 | -0.0401 | -0.202 | -0.0492 | 0.1098 | -0.0443 | 0.0623 | -75.8334 | -13.0218 | -9.9932 | 8 | 0.0015 | 0.0014 | -0.0017 | 0.0008 | -0.0011 | 0.0042 | 0.0115 | -0.0111 | -0.0028 | -0.0016 | 0.0028 | 0.0023 | -0.0016 | -0.0052 | -0 | 0.3359 | -0.1777 | -0.0004 | 0.4373 | -0.0523 | 0.3602 | -83.7449 | -17.4646 | -12.0714 | 9 | 0.0003 | 0.0015 | -0.0014 | -0.0011 | -0.0019 | 0.0022 | -0.0087 | 0.007 | -0.005 | 0.0006 | 0.0124 | -0.017 | 0.0249 | -0.0105 | -0 | 0.0402 | -0.5466 | 0.134 | 0.1527 | -0.0722 | 0.2599 | -15.4277 | 23.7711 | -5.1778 | 10 | 0.0002 | 0.0038 | -0.0001 | -0.0017 | -0.0048 | -0.005 | 0.0019 | 0.0109 | 0.0186 | -0.0135 | 0.025 | -0.046 | -0.0628 | 0.0925 | -0 | -0.1522 | -0.3375 | 0.1433 | -0.1842 | 0.1391 | -0.0446 | -42.2552 | 14.1391 | -5.9055 | 11 | 0.0019 | -0.0006 | -0.0017 | -0.0002 | -0.0055 | -0.0008 | 0.0135 | 0.0039 | 0.0353 | 0.0197 | -0.0523 | -0.0231 | 0.0871 | -0.0548 | -0 | -0.2607 | -0.193 | 0.0946 | -0.0029 | 0.0506 | 0.0969 | -67.7912 | -4.3441 | -2.4761 | 12 | 0.0005 | 0.0013 | -0.0002 | 0.0001 | -0.0007 | 0.0004 | -0.0006 | -0.001 | -0.0048 | 0.0015 | 0.0069 | 0.0062 | 0.0042 | -0.0003 | -0 | 0.1143 | -0.2518 | 0.0079 | 0.1656 | -0.0265 | 0.19 | -82.7012 | -20.0544 | 0.1065 |
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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 532:537)A532 - 537 | 2 | X-RAY DIFFRACTION | 2 | (chain A and resid 538:551)A538 - 551 | 3 | X-RAY DIFFRACTION | 3 | (chain A and resid 552:566)A552 - 566 | 4 | X-RAY DIFFRACTION | 4 | (chain A and resid 567:577)A567 - 577 | 5 | X-RAY DIFFRACTION | 5 | (chain A and resid 578:582)A578 - 582 | 6 | X-RAY DIFFRACTION | 6 | (chain A and resid 583:587)A583 - 587 | 7 | X-RAY DIFFRACTION | 7 | (chain A and resid 588:593)A588 - 593 | 8 | X-RAY DIFFRACTION | 8 | (chain A and resid 594:599)A594 - 599 | 9 | X-RAY DIFFRACTION | 9 | (chain B and resid 534:551)B534 - 551 | 10 | X-RAY DIFFRACTION | 10 | (chain B and resid 552:572)B552 - 572 | 11 | X-RAY DIFFRACTION | 11 | (chain B and resid 573:593)B573 - 593 | 12 | X-RAY DIFFRACTION | 12 | (chain B and resid 594:601)B594 - 601 | | | | | | | | | | | | | | | | | | | | | | | | |
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