ソフトウェア | 名称 | バージョン | 分類 | NB |
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PHENIX | | 精密化 | | PDB_EXTRACT | 3.006 | データ抽出 | | SERGUI | | データ収集 | | HKL-2000 | | データ削減 | | HKL-2000 | | データスケーリング | | SOLVE | | 位相決定 | |
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精密化 | 解像度: 2.101→33.033 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.737 / SU ML: 0.33 / 交差検証法: THROUGHOUT / σ(F): 1.34 / 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 | 0.254 | 3075 | 10.06 % | RANDOM |
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Rwork | 0.193 | - | - | - |
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obs | 0.199 | 30558 | 99.35 % | - |
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all | - | 30758 | - | - |
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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: 71.007 Å2 / ksol: 0.337 e/Å3 |
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原子変位パラメータ | Biso max: 161.73 Å2 / Biso mean: 58.918 Å2 / Biso min: 26.73 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 21.291 Å2 | -0 Å2 | -0 Å2 |
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2- | - | -8.547 Å2 | 0 Å2 |
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3- | - | - | -12.744 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.101→33.033 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3868 | 0 | 0 | 253 | 4121 |
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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 | 3937 | X-RAY DIFFRACTION | f_angle_d0.947 | 5331 | X-RAY DIFFRACTION | f_chiral_restr0.065 | 605 | X-RAY DIFFRACTION | f_plane_restr0.004 | 692 | X-RAY DIFFRACTION | f_dihedral_angle_d15.873 | 1453 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 22 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.101-2.134 | 0.37 | 121 | 0.263 | 1149 | 1270 | 94 | 2.134-2.169 | 0.274 | 120 | 0.241 | 1261 | 1381 | 100 | 2.169-2.207 | 0.32 | 140 | 0.23 | 1242 | 1382 | 100 | 2.207-2.247 | 0.32 | 154 | 0.237 | 1193 | 1347 | 100 | 2.247-2.29 | 0.376 | 138 | 0.237 | 1269 | 1407 | 100 | 2.29-2.336 | 0.324 | 148 | 0.243 | 1211 | 1359 | 100 | 2.336-2.387 | 0.312 | 154 | 0.227 | 1242 | 1396 | 100 | 2.387-2.443 | 0.323 | 135 | 0.22 | 1228 | 1363 | 100 | 2.443-2.504 | 0.346 | 114 | 0.234 | 1288 | 1402 | 100 | 2.504-2.572 | 0.283 | 133 | 0.229 | 1231 | 1364 | 100 | 2.572-2.647 | 0.287 | 142 | 0.226 | 1244 | 1386 | 100 | 2.647-2.733 | 0.327 | 150 | 0.226 | 1257 | 1407 | 100 | 2.733-2.83 | 0.286 | 161 | 0.224 | 1216 | 1377 | 100 | 2.83-2.944 | 0.302 | 140 | 0.219 | 1255 | 1395 | 100 | 2.944-3.077 | 0.288 | 135 | 0.23 | 1255 | 1390 | 100 | 3.077-3.24 | 0.284 | 133 | 0.212 | 1275 | 1408 | 100 | 3.24-3.442 | 0.233 | 131 | 0.205 | 1265 | 1396 | 100 | 3.442-3.708 | 0.249 | 153 | 0.185 | 1253 | 1406 | 100 | 3.708-4.08 | 0.246 | 131 | 0.161 | 1273 | 1404 | 100 | 4.08-4.669 | 0.189 | 147 | 0.139 | 1292 | 1439 | 100 | 4.669-5.877 | 0.185 | 150 | 0.15 | 1300 | 1450 | 100 | 5.877-33.037 | 0.224 | 145 | 0.174 | 1284 | 1429 | 93 |
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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) | 詳細 | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 0.9746 | -1.0968 | 0.2582 | 0.6517 | -0.0791 | 0.5956 | -0.0697 | -0.2378 | -0.2606 | 0.3972 | 0.1647 | 0.175 | 0.3799 | -0.1376 | -0.0003 | 0.3861 | -0.0675 | 0.1083 | 0.3965 | 0.012 | 0.4516 | (chain A and resid 31:104)32.3428 | 37.8975 | 59.528 | 2 | 2.192 | -0.554 | 0.8784 | 3.9502 | -0.0455 | 3.3396 | 0.0872 | 0.2857 | -0.0907 | -0.0922 | 0.0468 | -0.18 | 0.7315 | 0.7342 | 0 | 0.4149 | 0.1598 | 0.0521 | 0.4603 | -0.0267 | 0.2989 | (chain A and resid 105:280)52.2032 | 32.2232 | 55.6745 | 3 | 1.3251 | -0.8143 | 1.2657 | 1.2117 | 1.1919 | 1.5045 | 0.2993 | 0.1465 | -0.1476 | -0.7021 | -0.3475 | -0.0696 | 0.4212 | -0.1937 | 0.0424 | 0.692 | 0.0561 | 0.1363 | 0.3287 | -0.0127 | 0.3631 | (chain B and resid 32:104)35.5545 | 36.14 | 34.7883 | 4 | 2.5265 | -1.6862 | -0.2596 | 4.1785 | 1.3833 | 2.0074 | -0.0431 | -0.1184 | 0.2078 | -0.3373 | -0.0679 | -0.2842 | 0.0853 | 0.2072 | 0.0001 | 0.4018 | 0.0369 | 0.1328 | 0.3742 | 0.0484 | 0.3815 | (chain B and resid 105:280)37.2341 | 56.8223 | 40.5521 | | | | |
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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 31:104)A31 - 104 | 2 | X-RAY DIFFRACTION | 2 | (chain A and resid 105:280)A105 - 280 | 3 | X-RAY DIFFRACTION | 3 | (chain B and resid 32:104)B32 - 104 | 4 | X-RAY DIFFRACTION | 4 | (chain B and resid 105:280)B105 - 280 | | | | | | | | |
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