Software | Name | Version | Classification |
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HKL-2000 | | data collectionHKL-2000 | | data scalingSHELX | | phasingREFMAC | 5.5.0104refinementPDB_EXTRACT | 3.2 | data extraction | | | | | |
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Refinement | Method to determine structure: MAD / Resolution: 1.6→15 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.931 / SU B: 5.658 / SU ML: 0.087 / SU R Cruickshank DPI: 0.1588 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.159 / ESU R Free: 0.115 Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.2678 | 645 | 9.8 % | RANDOM |
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Rwork | 0.23 | - | - | - |
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obs | 0.2336 | 5916 | 100 % | - |
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å |
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Displacement parameters | Biso max: 170.24 Å2 / Biso mean: 51.173 Å2 / Biso min: 30.09 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.49 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.49 Å2 | 0 Å2 |
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3- | - | - | 0.99 Å2 |
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Refinement step | Cycle: final / Resolution: 1.6→15 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 363 | 0 | 21 | 17 | 401 |
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Biso mean | - | - | 56.03 | 74.82 | - |
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Num. residues | - | - | - | - | 43 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target | Number |
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X-RAY DIFFRACTION | r_bond_refined_d0.02 | 0.021 | 389 | X-RAY DIFFRACTION | r_angle_refined_deg2.05 | 2.047 | 523 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.294 | 5 | 42 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg32.161 | 20.5 | 20 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg18.258 | 15 | 57 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.028 | 15 | 7 | X-RAY DIFFRACTION | r_chiral_restr0.129 | 0.2 | 46 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 292 | X-RAY DIFFRACTION | r_mcbond_it2.88 | 1.5 | 214 | X-RAY DIFFRACTION | r_mcangle_it4.964 | 2 | 341 | X-RAY DIFFRACTION | r_scbond_it5.452 | 3 | 175 | X-RAY DIFFRACTION | r_scangle_it8.514 | 4.5 | 182 | X-RAY DIFFRACTION | r_rigid_bond_restr2.926 | 3 | 389 | | | | | | | | | | | | | |
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LS refinement shell | Resolution: 1.6→1.641 Å / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.347 | 46 | - |
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Rwork | 0.29 | 416 | - |
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all | - | 462 | - |
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obs | - | - | 100 % |
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