Software | Name | Version | Classification |
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xia2 | | data scalingREFMAC | 5.8.0238refinementPDB_EXTRACT | 3.25 | data extractionxia2 | | data reductionPHASER | | phasing | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.48→61.67 Å / Cor.coef. Fo:Fc: 0.979 / Cor.coef. Fo:Fc free: 0.969 / SU B: 2.837 / SU ML: 0.044 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.061 / ESU R Free: 0.056 Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.1728 | 8514 | 5 % | RANDOM |
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Rwork | 0.1417 | - | - | - |
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obs | 0.1432 | 161265 | 97.96 % | - |
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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: 73.65 Å2 / Biso mean: 21.045 Å2 / Biso min: 8.02 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.35 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.32 Å2 | 0 Å2 |
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3- | - | - | 0.03 Å2 |
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Refinement step | Cycle: final / Resolution: 1.48→61.67 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 6254 | 0 | 88 | 912 | 7254 |
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Biso mean | - | - | 34.2 | 34.38 | - |
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Num. residues | - | - | - | - | 848 |
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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_d0.005 | 0.013 | 6715 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.017 | 6176 | X-RAY DIFFRACTION | r_angle_refined_deg1.34 | 1.644 | 9175 | X-RAY DIFFRACTION | r_angle_other_deg1.366 | 1.578 | 14301 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.428 | 5 | 906 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg28.381 | 21.393 | 323 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.144 | 15 | 1033 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.789 | 15 | 49 | X-RAY DIFFRACTION | r_chiral_restr0.072 | 0.2 | 871 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 7821 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 1418 | X-RAY DIFFRACTION | r_rigid_bond_restr0.659 | 3 | 12891 | | | | | | | | | | | | |
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LS refinement shell | Resolution: 1.48→1.518 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.334 | 643 | - |
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Rwork | 0.318 | 11573 | - |
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all | - | 12216 | - |
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obs | - | - | 96.38 % |
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