Software | Name | Version | Classification |
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REFMAC | 5.8.0258refinementAimless | 0.7.4data scalingPDB_EXTRACT | 3.27 | data extractionHKL-3000 | | data reductionRESOLVE | | phasing | | | | | | |
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Refinement | Method to determine structure: SAD / Resolution: 1.65→69.09 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.965 / SU B: 4.65 / SU ML: 0.069 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.098 / ESU R Free: 0.083 / 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 | 0.1938 | 3247 | 5.1 % | RANDOM |
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Rwork | 0.1488 | - | - | - |
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obs | 0.1512 | 60759 | 99.26 % | - |
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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: 105.14 Å2 / Biso mean: 36.494 Å2 / Biso min: 18.51 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.56 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.18 Å2 | 0 Å2 |
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3- | - | - | -0.38 Å2 |
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Refinement step | Cycle: final / Resolution: 1.65→69.09 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 3490 | 0 | 32 | 372 | 3894 |
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Biso mean | - | - | 52.32 | 46.56 | - |
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Num. residues | - | - | - | - | 446 |
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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_d0.007 | 0.013 | 3611 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.017 | 3463 | X-RAY DIFFRACTION | r_angle_refined_deg1.487 | 1.644 | 4900 | X-RAY DIFFRACTION | r_angle_other_deg1.351 | 1.573 | 7969 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.451 | 5 | 450 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg28.747 | 19.899 | 198 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.956 | 15 | 595 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg16.156 | 15 | 39 | X-RAY DIFFRACTION | r_chiral_restr0.071 | 0.2 | 455 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 4048 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 813 | X-RAY DIFFRACTION | r_rigid_bond_restr1.913 | 3 | 7074 | | | | | | | | | | | | |
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LS refinement shell | Resolution: 1.65→1.693 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.333 | 216 | - |
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Rwork | 0.233 | 4453 | - |
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all | - | 4669 | - |
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obs | - | - | 99.13 % |
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