| ソフトウェア | | 名称 | バージョン | 分類 |
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| ADSC | Quantum| データ収集 | | PHASES | | 位相決定 | | PHENIX | (phenix.refine: 1.6.4_486)| 精密化 | | HKL-2000 | | データ削減 | | HKL-2000 | | 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: 2.606→39.765 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.8415 / SU ML: 0.28 / σ(F): 0 / 位相誤差: 22.91 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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| Rfree | 0.2239 | 1661 | 5.08 % | RANDOM |
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| Rwork | 0.1737 | - | - | - |
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| obs | 0.1762 | 32701 | 99.1 % | - |
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| all | - | 32981 | - | - |
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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: 52.804 Å2 / ksol: 0.364 e/Å3 |
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| 原子変位パラメータ | Biso max: 164.03 Å2 / Biso mean: 62.0096 Å2 / Biso min: 18.76 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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| 1- | 0 Å2 | 0 Å2 | 0 Å2 |
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| 2- | - | 0 Å2 | 0 Å2 |
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| 3- | - | - | 0 Å2 |
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| 精密化ステップ | サイクル: LAST / 解像度: 2.606→39.765 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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| 原子数 | 5483 | 0 | 0 | 19 | 5502 |
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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_d| 0.009 | 5589 | | X-RAY DIFFRACTION | f_angle_d| 1.145 | 7619 | | X-RAY DIFFRACTION | f_chiral_restr| 0.078 | 926 | | X-RAY DIFFRACTION | f_plane_restr| 0.005 | 968 | | X-RAY DIFFRACTION | f_dihedral_angle_d| 16.234 | 1991 | | | | | |
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| LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 10 | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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| 2.6056-2.6987 | 0.2883 | 153 | 0.2175 | 2963 | 3116 | 97 | | 2.6987-2.8067 | 0.2858 | 168 | 0.2063 | 3040 | 3208 | 98 | | 2.8067-2.9344 | 0.302 | 155 | 0.2067 | 3093 | 3248 | 99 | | 2.9344-3.0891 | 0.2846 | 165 | 0.2014 | 3098 | 3263 | 100 | | 3.0891-3.2825 | 0.2534 | 178 | 0.1928 | 3081 | 3259 | 99 | | 3.2825-3.5358 | 0.2231 | 167 | 0.1717 | 3105 | 3272 | 100 | | 3.5358-3.8914 | 0.2305 | 158 | 0.1615 | 3130 | 3288 | 100 | | 3.8914-4.4538 | 0.2011 | 157 | 0.1406 | 3162 | 3319 | 100 | | 4.4538-5.6088 | 0.1869 | 193 | 0.1454 | 3145 | 3338 | 100 | | 5.6088-39.7693 | 0.2023 | 167 | 0.1965 | 3223 | 3390 | 99 |
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| 精密化 TLS | 手法: refined / Origin x: 86.2584 Å / Origin y: -23.2347 Å / Origin z: -22.7508 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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| T | 0.2302 Å2 | -0.0298 Å2 | 0.0029 Å2 | - | 0.1032 Å2 | 0.0533 Å2 | - | - | 0.1997 Å2 |
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| L | 1.3436 °2 | -0.1694 °2 | 0.0498 °2 | - | 0.582 °2 | -0.2168 °2 | - | - | 1.0505 °2 |
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| S | 0.0072 Å ° | 0.0396 Å ° | 0.2359 Å ° | -0.1508 Å ° | -0.0238 Å ° | 0.0089 Å ° | 0.1413 Å ° | -0.0723 Å ° | 0.0021 Å ° |
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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 67:367 OR RESID 501:502 ) ) OR ( CHAIN C AND ( RESID 2:272 OR RESID 301:313 ) ) OR ( CHAIN B AND ( RESID 7:234 OR RESID 301:304 ) )A| 67 - 367 | | 2 | X-RAY DIFFRACTION | 1 | ( CHAIN A AND ( RESID 67:367 OR RESID 501:502 ) ) OR ( CHAIN C AND ( RESID 2:272 OR RESID 301:313 ) ) OR ( CHAIN B AND ( RESID 7:234 OR RESID 301:304 ) )A| 501 - 502 | | 3 | X-RAY DIFFRACTION | 1 | ( CHAIN A AND ( RESID 67:367 OR RESID 501:502 ) ) OR ( CHAIN C AND ( RESID 2:272 OR RESID 301:313 ) ) OR ( CHAIN B AND ( RESID 7:234 OR RESID 301:304 ) )C| 2 - 272 | | 4 | X-RAY DIFFRACTION | 1 | ( CHAIN A AND ( RESID 67:367 OR RESID 501:502 ) ) OR ( CHAIN C AND ( RESID 2:272 OR RESID | | | | | | |
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