Software | Name | Version | Classification |
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REFMAC | 5.8.0232refinementHKL-2000 | | data scalingHKL-2000 | | data collectionHKL-2000 | | data reductionMOLREP | | phasing | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 5J49 Resolution: 2.2→47.72 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.909 / SU B: 8.956 / SU ML: 0.206 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.229 / ESU R Free: 0.227 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.2924 | 2062 | 5.2 % | RANDOM |
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Rwork | 0.214 | - | - | - |
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obs | 0.2181 | 37623 | 99.47 % | - |
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK |
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Displacement parameters | Biso max: 185.02 Å2 / Biso mean: 51.471 Å2 / Biso min: 30.57 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.01 Å2 | -0 Å2 | -0 Å2 |
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2- | - | 0.01 Å2 | -0 Å2 |
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3- | - | - | -0.03 Å2 |
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Refinement step | Cycle: final / Resolution: 2.2→47.72 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 4328 | 0 | 84 | 75 | 4487 |
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Biso mean | - | - | 109.68 | 51.8 | - |
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Num. residues | - | - | - | - | 570 |
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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_d0.01 | 0.013 | 4463 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.017 | 4225 | X-RAY DIFFRACTION | r_angle_refined_deg1.874 | 1.634 | 6040 | X-RAY DIFFRACTION | r_angle_other_deg1.313 | 1.57 | 9823 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg8.531 | 5 | 566 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg33.727 | 24.184 | 196 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg19.269 | 15 | 770 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.413 | 15 | 18 | X-RAY DIFFRACTION | r_chiral_restr0.084 | 0.2 | 591 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 4858 | X-RAY DIFFRACTION | r_gen_planes_other0.002 | 0.02 | 782 | | | | | | | | | | | |
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LS refinement shell | Resolution: 2.201→2.258 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.501 | 158 | - |
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Rwork | 0.441 | 2681 | - |
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all | - | 2839 | - |
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obs | - | - | 98.44 % |
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