Software | Name | Version | Classification |
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PHENIX | 1.8.4_1496refinementHKL-3000 | | data reductionHKL-3000 | | data scalingPHENIX | | phasing | | | | |
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Refinement | Method to determine structure: SAD / Resolution: 2.705→23.942 Å / SU ML: 0.42 / Cross valid method: FREE R-VALUE / σ(F): 0 / Phase error: 34.01
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.3111 | 1465 | 10.09 % |
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Rwork | 0.2426 | - | - |
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obs | 0.2494 | 14516 | 99.38 % |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å |
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Refinement step | Cycle: LAST / Resolution: 2.705→23.942 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1439 | 0 | 0 | 6 | 1445 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.01 | 1475 | X-RAY DIFFRACTION | f_angle_d1.339 | 1984 | X-RAY DIFFRACTION | f_dihedral_angle_d15.453 | 530 | X-RAY DIFFRACTION | f_chiral_restr0.054 | 211 | X-RAY DIFFRACTION | f_plane_restr0.006 | 240 | | | | | |
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LS refinement shell | Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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2.7047-2.8012 | 0.3737 | 147 | 0.3309 | 1252 | X-RAY DIFFRACTION | 95 | 2.8012-2.9132 | 0.3321 | 149 | 0.2985 | 1327 | X-RAY DIFFRACTION | 100 | 2.9132-3.0455 | 0.373 | 144 | 0.2841 | 1278 | X-RAY DIFFRACTION | 100 | 3.0455-3.2057 | 0.3182 | 148 | 0.2709 | 1312 | X-RAY DIFFRACTION | 100 | 3.2057-3.406 | 0.3839 | 147 | 0.2637 | 1317 | X-RAY DIFFRACTION | 100 | 3.406-3.6682 | 0.3152 | 150 | 0.2504 | 1318 | X-RAY DIFFRACTION | 100 | 3.6682-4.0357 | 0.2773 | 142 | 0.2313 | 1314 | X-RAY DIFFRACTION | 100 | 4.0357-4.6161 | 0.303 | 146 | 0.2026 | 1315 | X-RAY DIFFRACTION | 100 | 4.6161-5.8021 | 0.2472 | 143 | 0.2214 | 1317 | X-RAY DIFFRACTION | 100 | 5.8021-23.9434 | 0.34 | 149 | 0.2526 | 1301 | X-RAY DIFFRACTION | 99 |
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Refinement TLS params. | Method: refined / Origin x: 23.0879 Å / Origin y: -6.7718 Å / Origin z: -19.5351 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.4928 Å2 | -0.2042 Å2 | -0.0432 Å2 | - | 0.5815 Å2 | -0.001 Å2 | - | - | 0.4515 Å2 |
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L | 1.0463 °2 | -0.576 °2 | -0.7101 °2 | - | 1.7877 °2 | 0.0794 °2 | - | - | 1.6218 °2 |
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S | 0.0325 Å ° | -0.291 Å ° | 0.1728 Å ° | -0.1174 Å ° | 0.2702 Å ° | 0.1536 Å ° | 0.0642 Å ° | 0.0837 Å ° | 0.0032 Å ° |
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Refinement TLS group | Selection details: all |
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