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 | SOLVE | | 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: 多波長異常分散 / 解像度: 1.55→30.193 Å / SU ML: 0.21 / σ(F): 0 / 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 | 0.2434 | 1124 | 9.81 % | RANDOM |
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Rwork | 0.1995 | - | - | - |
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all | 0.2037 | 11712 | - | - |
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obs | 0.2037 | 11459 | 97.98 % | - |
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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 / Bsol: 69.704 Å2 / ksol: 0.448 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- | 3.0304 Å2 | -0 Å2 | 0 Å2 |
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2- | - | 3.6894 Å2 | 0 Å2 |
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3- | - | - | -6.7198 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.55→30.193 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 639 | 0 | 8 | 89 | 736 |
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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_d0.006 | 652 | X-RAY DIFFRACTION | f_angle_d0.964 | 886 | X-RAY DIFFRACTION | f_dihedral_angle_d10.716 | 222 | X-RAY DIFFRACTION | f_chiral_restr0.061 | 100 | X-RAY DIFFRACTION | f_plane_restr0.004 | 122 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 8 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | % reflection obs (%) |
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1.5502-1.6207 | 0.2962 | 118 | 0.2771 | 1200 | 93 | 1.6207-1.7062 | 0.2372 | 143 | 0.224 | 1230 | 96 | 1.7062-1.813 | 0.2124 | 156 | 0.1935 | 1242 | 97 | 1.813-1.953 | 0.2353 | 137 | 0.1721 | 1277 | 98 | 1.953-2.1495 | 0.2016 | 148 | 0.182 | 1304 | 100 | 2.1495-2.4604 | 0.2206 | 141 | 0.1752 | 1325 | 100 | 2.4604-3.0994 | 0.2511 | 137 | 0.1873 | 1339 | 100 | 3.0994-30.1988 | 0.2672 | 144 | 0.2166 | 1418 | 100 |
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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 | 6.6294 | -2.4873 | -4.36 | 1.2318 | 2.1647 | 7.6772 | -0.0918 | 0.0971 | 0.0565 | 0.087 | 0.0838 | -0.1584 | 0.577 | -0.1536 | 0.0247 | 0.137 | 0.0092 | -0.0341 | 0.135 | -0.0321 | 0.1838 | -5.9493 | -3.9704 | 1.163 | 2 | 0.1451 | 0.4674 | -0.8961 | 3.4116 | -2.7592 | 5.5528 | -0.0212 | 0.2416 | 0.3327 | -0.1653 | 0.576 | 1.6231 | 0.0015 | -2.5183 | -0.4731 | 0.136 | -0.1263 | -0.0372 | 0.577 | 0.1415 | 0.2792 | -17.9683 | -2.9763 | 0.9229 | 3 | 8.5795 | -1.5133 | -1.0433 | 0.6873 | -0.7269 | 2.0966 | 0.3233 | 0.066 | -1.1262 | -0.3211 | -0.0651 | 0.485 | 0.6182 | 0.0757 | -0.1422 | 0.2326 | 0.0111 | -0.0473 | 0.1553 | -0.0661 | 0.232 | -8.5286 | -8.7084 | 0.6849 | 4 | 1.0208 | -1.7685 | -2.5792 | 6.199 | 2.6964 | 8.2095 | 0.0184 | 0.3772 | 0.2236 | -1.0691 | 0.8969 | -1.0764 | 0.6397 | 0.5197 | -0.5178 | 0.3239 | 0.0673 | 0.0665 | 0.3563 | -0.1407 | 0.3461 | 3.1429 | -3.9697 | -9.7021 | 5 | 4.3711 | 1.4605 | 0.4697 | 2.9935 | -0.0966 | 2.2255 | -0.1455 | 0.3194 | -0.055 | -0.2644 | 0.2251 | 0.0521 | 0.1124 | 0.3474 | -0.0848 | 0.1565 | -0.0162 | -0.0012 | 0.1989 | -0.0145 | 0.1523 | -5.3223 | -0.4802 | -8.6108 | 6 | 1.941 | -1.2441 | 0.5429 | 4.5626 | -6.3595 | 9.9711 | 0.193 | 0.4602 | 0.1877 | -0.6078 | 0.0692 | -0.0762 | 0.446 | -1.1181 | -0.2543 | 0.1801 | -0.0266 | 0.0115 | 0.3252 | 0.0097 | 0.1891 | -15.7388 | -1.7086 | -7.965 | 7 | 4.0047 | 3.8177 | -2.6557 | 5.2266 | -5.3905 | 7.817 | 0.3128 | -0.363 | 0.4403 | 0.6875 | -0.3163 | 0.3218 | -0.9822 | 0.9639 | -0.1562 | 0.1968 | 0.0538 | 0.0411 | 0.2121 | 0.0085 | 0.1615 | -14.157 | 8.0374 | -9.8237 | 8 | 4.8036 | 3.5508 | 1.9538 | 3.5551 | 0.106 | 3.5997 | -0.0889 | 0.6047 | 0.1417 | -0.137 | 0.027 | 0.3598 | -0.0249 | -0.0296 | 0.0618 | 0.1074 | 0.0533 | 0.0189 | 0.209 | -0.0365 | 0.1538 | -12.8911 | 10.5402 | -3.0892 | 9 | 2.6349 | -1.3248 | 2.0457 | 6.0756 | -2.2071 | 2.0819 | -0.0412 | 0.0143 | -0.1716 | 0.6021 | -0.0605 | -0.0635 | -0.1854 | 0.1388 | 0.0224 | 0.1405 | 0.0094 | 0.0187 | 0.1352 | -0.0035 | 0.1556 | -1.2045 | 4.6939 | 3.437 | 10 | 1.9696 | -1.0547 | 2.094 | 4.0236 | -3.0015 | 3.3664 | 0.0954 | 0.2162 | -0.2578 | 0.2536 | -0.2277 | 0.0711 | -0.1493 | 0.5017 | 0.1951 | 0.1472 | -0.0126 | -0.0056 | 0.1702 | 0.0197 | 0.1861 | 2.4101 | 4.6279 | -3.2519 | 11 | 2.7664 | -2.3908 | 0.4166 | 2.0652 | -0.3305 | 1.2231 | -0.1644 | -0.1038 | -0.4135 | 0.2132 | 0.1789 | 0.1007 | 0.2558 | 0.1598 | -0.101 | 0.1372 | 0.033 | 0.0173 | 0.1494 | 0.0042 | 0.2087 | -1.9829 | -1.4307 | 1.7982 | 12 | 4.7851 | -1.4661 | -4.0156 | 9.3533 | 5.9455 | 9.0538 | 0.7791 | 0.606 | 0.6227 | 0.7626 | 1.1434 | 0.3491 | -1.2031 | -1.4478 | -0.2837 | 0.3746 | 0.2845 | 0.2448 | 0.4165 | 0.3871 | 0.3282 | -16.9982 | 7.489 | 6.6487 |
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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 RESID 0:7)2 | X-RAY DIFFRACTION | 2 | (CHAIN A AND RESID 8:14)3 | X-RAY DIFFRACTION | 3 | (CHAIN A AND RESID 15:19)4 | X-RAY DIFFRACTION | 4 | (CHAIN A AND RESID 20:26)5 | X-RAY DIFFRACTION | 5 | (CHAIN A AND RESID 27:38)6 | X-RAY DIFFRACTION | 6 | (CHAIN A AND RESID 39:44)7 | X-RAY DIFFRACTION | 7 | (CHAIN A AND RESID 45:52)8 | X-RAY DIFFRACTION | 8 | (CHAIN A AND RESID 53:57)9 | X-RAY DIFFRACTION | 9 | (CHAIN A AND RESID 58:64)10 | X-RAY DIFFRACTION | 10 | (CHAIN A AND RESID 65:74)11 | X-RAY DIFFRACTION | 11 | (CHAIN A AND RESID 75:80)12 | X-RAY DIFFRACTION | 12 | (CHAIN A AND RESID 81:87) | | | | | | | | | | | |
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