ソフトウェア | 名称 | バージョン | 分類 | NB |
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PHENIX | 1.8.2_1309精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | MxCuBE | | データ収集 | | XDS | | データ削減 | | XSCALE | | データスケーリング | | MOLREP | | 位相決定 | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.28→44.22 Å / Occupancy max: 1 / Occupancy min: 0.61 / FOM work R set: 0.6284 / SU ML: 0.6 / σ(F): 1.19 / 位相誤差: 41.91 / 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 | 0.3201 | 7104 | 5.01 % | random |
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Rwork | 0.268 | - | - | - |
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obs | 0.2706 | 72249 | 99.31 % | - |
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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: 207.95 Å2 / Biso mean: 73.3882 Å2 / Biso min: 33.16 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.28→44.22 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 9588 | 0 | 227 | 133 | 9948 |
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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_d0.009 | 10082 | X-RAY DIFFRACTION | f_angle_d1.16 | 13701 | X-RAY DIFFRACTION | f_chiral_restr0.045 | 1445 | X-RAY DIFFRACTION | f_plane_restr0.006 | 1732 | X-RAY DIFFRACTION | f_dihedral_angle_d12.757 | 3639 | | | | | |
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Refine LS restraints NCS | 数: 5801 / タイプ: POSITIONAL / Rms dev position: 7.878 Å |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.28-2.3059 | 0.4767 | 220 | 0.4309 | 4232 | 4452 | 94 | 2.3059-2.333 | 0.4608 | 224 | 0.42 | 4364 | 4588 | 95 | 2.333-2.3615 | 0.4371 | 230 | 0.4226 | 4324 | 4554 | 97 | 2.3615-2.3914 | 0.4421 | 237 | 0.425 | 4503 | 4740 | 98 | 2.3914-2.4228 | 0.4142 | 231 | 0.4078 | 4407 | 4638 | 99 | 2.4228-2.456 | 0.4267 | 242 | 0.4163 | 4554 | 4796 | 99 | 2.456-2.4911 | 0.3948 | 232 | 0.4087 | 4463 | 4695 | 100 | 2.4911-2.5283 | 0.4012 | 243 | 0.3873 | 4554 | 4797 | 100 | 2.5283-2.5678 | 0.3721 | 233 | 0.3803 | 4448 | 4681 | 100 | 2.5678-2.6099 | 0.3831 | 244 | 0.3804 | 4589 | 4833 | 100 | 2.6099-2.6549 | 0.4131 | 239 | 0.394 | 4480 | 4719 | 100 | 2.6549-2.7032 | 0.4006 | 238 | 0.3763 | 4474 | 4712 | 100 | 2.7032-2.7551 | 0.3913 | 241 | 0.3745 | 4579 | 4820 | 100 | 2.7551-2.8114 | 0.3574 | 237 | 0.3517 | 4490 | 4727 | 100 | 2.8114-2.8725 | 0.4181 | 222 | 0.3655 | 4514 | 4736 | 100 | 2.8725-2.9393 | 0.4446 | 255 | 0.3365 | 4525 | 4780 | 100 | 2.9393-3.0128 | 0.3409 | 282 | 0.3136 | 4459 | 4741 | 100 | 3.0128-3.0942 | 0.3377 | 228 | 0.3045 | 4526 | 4754 | 100 | 3.0942-3.1853 | 0.3806 | 221 | 0.2994 | 4546 | 4767 | 100 | 3.1853-3.288 | 0.3347 | 227 | 0.3093 | 4556 | 4783 | 100 | 3.288-3.4055 | 0.3548 | 223 | 0.2772 | 4584 | 4807 | 100 | 3.4055-3.5418 | 0.2966 | 214 | 0.2259 | 4509 | 4723 | 100 | 3.5418-3.7029 | 0.3027 | 241 | 0.2088 | 4515 | 4756 | 100 | 3.7029-3.898 | 0.2826 | 216 | 0.2204 | 4545 | 4761 | 100 | 3.898-4.1421 | 0.2594 | 233 | 0.1971 | 4536 | 4769 | 100 | 4.1421-4.4616 | 0.2426 | 241 | 0.1607 | 4498 | 4739 | 100 | 4.4616-4.9101 | 0.24 | 255 | 0.1505 | 4538 | 4793 | 100 | 4.9101-5.6194 | 0.2383 | 242 | 0.1677 | 4485 | 4727 | 100 | 5.6194-7.0751 | 0.2807 | 265 | 0.2079 | 4505 | 4770 | 100 | 7.0751-44.2282 | 0.226 | 248 | 0.1841 | 4516 | 4764 | 100 |
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精密化 TLS | 手法: refined / Origin x: -8.6181 Å / Origin y: 0.0044 Å / Origin z: -28.8415 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.8689 Å2 | 0.0137 Å2 | -0.2954 Å2 | - | 0.2897 Å2 | 0.0058 Å2 | - | - | 0.2187 Å2 |
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L | 0.5419 °2 | 0.0509 °2 | 0.1955 °2 | - | 0.3681 °2 | -0.0674 °2 | - | - | 0.9426 °2 |
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S | -0.0755 Å ° | 0.1394 Å ° | 0.0957 Å ° | -0.196 Å ° | -0.0294 Å ° | 0.0291 Å ° | 0.0012 Å ° | -0.0141 Å ° | 0.0291 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 | allA1 - 238 | 2 | X-RAY DIFFRACTION | 1 | allB-1 - 238 | 3 | X-RAY DIFFRACTION | 1 | allC2 - 238 | 4 | X-RAY DIFFRACTION | 1 | allD1 - 238 | 5 | X-RAY DIFFRACTION | 1 | allE2 - 238 | 6 | X-RAY DIFFRACTION | 1 | allC1 - 301 | 7 | X-RAY DIFFRACTION | 1 | allA1 - 301 | 8 | X-RAY DIFFRACTION | 1 | allD1 - 301 | 9 | X-RAY DIFFRACTION | 1 | allB1 - 301 | 10 | X-RAY DIFFRACTION | 1 | allE1 - 301 | 11 | X-RAY DIFFRACTION | 1 | allC1 - 302 | 12 | X-RAY DIFFRACTION | 1 | allA - D | 1 - 425 | 13 | X-RAY DIFFRACTION | 1 | allD1 - 302 | 14 | X-RAY DIFFRACTION | 1 | allB1 - 302 | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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