Software | Name | Version | Classification |
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Aimless | 0.7.4data scalingREFMAC | 5.8.0253refinementPDB_EXTRACT | 3.25 | data extractionXDS | | data reductionSHELXCD | | phasing | | | | | | |
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Refinement | Method to determine structure: SAD / Resolution: 2.4→30.56 Å / Cor.coef. Fo:Fc: 0.979 / Cor.coef. Fo:Fc free: 0.945 / SU B: 12.827 / SU ML: 0.25 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.319 / ESU R Free: 0.257 Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.2538 | 367 | 10.9 % | RANDOM |
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Rwork | 0.2121 | - | - | - |
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obs | 0.2178 | 3010 | 99.82 % | - |
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Solvent computation | Ion probe radii: 0.7 Å / Shrinkage radii: 0.7 Å / VDW probe radii: 1.1 Å |
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Displacement parameters | Biso max: 122.26 Å2 / Biso mean: 73.861 Å2 / Biso min: 48.52 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.14 Å2 | -0.07 Å2 | -0 Å2 |
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2- | - | -0.14 Å2 | 0 Å2 |
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3- | - | - | 0.44 Å2 |
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Refinement step | Cycle: final / Resolution: 2.4→30.56 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 444 | 1 | 0 | 445 |
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Biso mean | - | - | 64.92 | - | - |
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Num. residues | - | - | - | - | 22 |
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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_d0.006 | 0.011 | 498 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 240 | X-RAY DIFFRACTION | r_angle_refined_deg1.482 | 1.303 | 764 | X-RAY DIFFRACTION | r_angle_other_deg1.686 | 3 | 568 | X-RAY DIFFRACTION | r_chiral_restr0.114 | 0.2 | 66 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 270 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 124 | | | | | | | |
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LS refinement shell | Resolution: 2.4→2.462 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.605 | 21 | - |
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Rwork | 0.589 | 229 | - |
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all | - | 250 | - |
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obs | - | - | 100 % |
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