Software | Name | Version | Classification |
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REFMAC | 5.2.0019refinementCBASS | | data collectionHKL-2000 | | data reductionHKL-2000 | | data scalingSHARP | | phasing | | | | | |
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Refinement | Method to determine structure: MAD / Resolution: 2.4→20 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.916 / SU B: 13.348 / SU ML: 0.173 / Isotropic thermal model: tls / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.423 / ESU R Free: 0.257 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.24319 | 1206 | 5.1 % | RANDOM |
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Rwork | 0.20397 | - | - | - |
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all | 0.20595 | 22705 | - | - |
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obs | 0.20595 | 22478 | 99.02 % | - |
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK |
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Displacement parameters | Biso mean: 27.732 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.24 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.38 Å2 | 0 Å2 |
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3- | - | - | 1.62 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.173 Å |
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Refinement step | Cycle: LAST / Resolution: 2.4→20 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 3752 | 156 | 259 | 4167 |
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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 | 0.021 | 4321 | X-RAY DIFFRACTION | r_angle_refined_deg1.193 | 2.999 | 6842 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg7.085 | 15 | 4 | X-RAY DIFFRACTION | r_chiral_restr0.066 | 0.2 | 870 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 1838 | X-RAY DIFFRACTION | r_nbd_refined0.154 | 0.2 | 1493 | X-RAY DIFFRACTION | r_nbtor_refined0.264 | 0.2 | 2551 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.12 | 0.2 | 375 | X-RAY DIFFRACTION | r_metal_ion_refined0.097 | 0.2 | 9 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.127 | 0.2 | 43 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.12 | 0.2 | 18 | X-RAY DIFFRACTION | r_mcbond_it0.287 | 1.5 | 5 | X-RAY DIFFRACTION | r_mcangle_it0.456 | 2 | 7 | X-RAY DIFFRACTION | r_scbond_it0.877 | 3 | 4558 | X-RAY DIFFRACTION | r_scangle_it1.372 | 4.5 | 6835 | | | | | | | | | | | | | | | |
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LS refinement shell | Resolution: 2.4→2.462 Å / Rfactor Rfree error: 0.257 / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.451 | 78 | - |
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Rwork | 0.308 | 1615 | - |
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obs | - | 1745 | 97.24 % |
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