Software | Name | Version | Classification |
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CNS | 1.1 | refinementMAR345dtb | | data collectionDENZO | | data reductionSCALEPACK | | data scalingSOLVE | | phasing | | | | |
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Refinement | Method to determine structure : MIR / Resolution: 1.86→24.5 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 1823647.51 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0
| Rfactor![](img/lk-wikipe.gif) | Num. reflection | % reflection | Selection details |
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Rfree![](img/lk-wikipe.gif) | 0.187 | 1545 | 5 % | RANDOM |
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Rwork![](img/lk-wikipe.gif) | 0.161 | - | - | - |
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obs | 0.161 | 30946 | 98.7 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 44.3239 Å2 / ksol: 0.34921 e/Å3 |
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Displacement parameters | Biso mean: 11.8 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.88 Å2 | 0 Å2 | -0.18 Å2 |
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2- | - | 0.31 Å2 | 0 Å2 |
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3- | - | - | 0.57 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.19 Å | 0.16 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.1 Å | 0.06 Å |
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Refinement step | Cycle: LAST / Resolution: 1.86→24.5 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2941 | 0 | 0 | 529 | 3470 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.005 | | X-RAY DIFFRACTION | c_angle_deg1.3 | | X-RAY DIFFRACTION | c_dihedral_angle_d22.7 | | X-RAY DIFFRACTION | c_improper_angle_d0.78 | | X-RAY DIFFRACTION | c_mcbond_it1 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.37 | 2 | X-RAY DIFFRACTION | c_scbond_it1.98 | 2 | X-RAY DIFFRACTION | c_scangle_it2.8 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 1.86→1.93 Å / Rfactor Rfree error: 0.019 / Total num. of bins used: 10
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.229 | 150 | 5.2 % |
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Rwork | 0.188 | 2751 | - |
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obs | - | - | 93.3 % |
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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.paramwater.top | | | |
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