Software | Name: CNS / Version: 1.2 / Classification: refinement |
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Refinement | Resolution: 2.8→66.85 Å / Rfactor Rfree error: 0.007 / Occupancy max: 1 / Occupancy min: 0.5 / Data cutoff high absF: 2254383 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Details: BULK SOLVENT MODEL USED
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.294 | 2015 | 6.9 % | RANDOM |
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Rwork | 0.254 | - | - | - |
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obs | - | 29003 | 99.3 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 58.177 Å2 / ksol: 0.3 e/Å3 |
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Displacement parameters | Biso max: 184.8 Å2 / Biso mean: 87.502 Å2 / Biso min: 20 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -17.63 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 28.03 Å2 | 0 Å2 |
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3- | - | - | -10.4 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.53 Å | 0.42 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.69 Å | 0.62 Å |
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Refinement step | Cycle: LAST / Resolution: 2.8→66.85 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 5594 | 0 | 1 | 75 | 5670 |
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Refine LS restraints | Refine-ID | Type | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.017 | X-RAY DIFFRACTION | c_angle_deg2.2 | X-RAY DIFFRACTION | c_dihedral_angle_d23.6 | X-RAY DIFFRACTION | c_improper_angle_d1.5 | X-RAY DIFFRACTION | c_mcbond_it | X-RAY DIFFRACTION | c_mcangle_it | X-RAY DIFFRACTION | c_scbond_it | X-RAY DIFFRACTION | c_scangle_it | | | | | | | | |
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LS refinement shell | Resolution: 2.8→2.98 Å / Rfactor Rfree error: 0.023 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.427 | 342 | 7.2 % |
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Rwork | 0.383 | 4432 | - |
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obs | - | - | 99.9 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | protein_rep.paramprotein.topX-RAY DIFFRACTION | 2 | water_rep.paramion.topX-RAY DIFFRACTION | 3 | ion.paramadp.topX-RAY DIFFRACTION | 4 | adp.paramglycerol-hepes.top | X-RAY DIFFRACTION | 5 | glycerol-hepes.param.txt | water.top | | | | | | | |
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