Software | Name | Version | Classification |
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REFMAC | 5.1.24refinementDENZO | | data reductionSCALEPACK | | data scaling | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2→25 Å / Cor.coef. Fo:Fc: 0.937 / Cor.coef. Fo:Fc free: 0.943 / SU B: 5.247 / SU ML: 0.152 / Cross valid method: THROUGHOUT / ESU R: 0.278 / ESU R Free: 0.205 / Stereochemistry target values: MAXIMUM LIKELIHOOD
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.25162 | 205 | 9.4 % | RANDOM |
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Rwork | 0.21299 | - | - | - |
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all | 0.2168 | - | - | - |
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obs | 0.21683 | 1984 | 96.18 % | - |
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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: BABINET MODEL WITH MASK |
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Displacement parameters | Biso mean: 39.494 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.2 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -2.25 Å2 | 0 Å2 |
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3- | - | - | 1.05 Å2 |
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Refinement step | Cycle: LAST / Resolution: 2→25 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 225 | 47 | 28 | 300 |
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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_d0.013 | 0.021 | 307 | X-RAY DIFFRACTION | r_angle_refined_deg2.127 | 3 | 453 | X-RAY DIFFRACTION | r_chiral_restr0.082 | 0.2 | 33 | X-RAY DIFFRACTION | r_gen_planes_refined0.011 | 0.02 | 161 | X-RAY DIFFRACTION | r_nbd_refined0.2 | 0.2 | 74 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.219 | 0.2 | 19 | X-RAY DIFFRACTION | r_metal_ion_refined0.128 | 0.2 | 1 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.211 | 0.2 | 84 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.19 | 0.2 | 18 | X-RAY DIFFRACTION | r_mcbond_it1.939 | 1.5 | 5 | X-RAY DIFFRACTION | r_scbond_it2.28 | 3 | 298 | X-RAY DIFFRACTION | r_scangle_it2.969 | 4.5 | 453 | | | | | | | | | | | | |
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LS refinement shell | Resolution: 1.997→2.048 Å / Total num. of bins used: 20 / | Rfactor | Num. reflection |
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Rfree | 0.259 | 9 |
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Rwork | 0.193 | 116 |
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