Software | Name | Version | Classification |
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CNS | 1.1 | refinementHKL-2000 | | data collectionHKL-2000 | | data reductionHKL-2000 | | data scalingSOLVE | | phasing | | | | |
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Refinement | Method to determine structure : MAD / Resolution: 2.1→38.63 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 1647752.45 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
| Rfactor![](img/lk-wikipe.gif) | Num. reflection | % reflection | Selection details |
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Rfree![](img/lk-wikipe.gif) | 0.238 | 2856 | 5.1 % | RANDOM |
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Rwork![](img/lk-wikipe.gif) | 0.199 | - | - | - |
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obs | 0.199 | 56372 | 99 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 43.4452 Å2 / ksol: 0.342049 e/Å3 |
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Displacement parameters | Biso mean: 39.5 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 5.97 Å2 | 0 Å2 | 1.72 Å2 |
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2- | - | 4 Å2 | 0 Å2 |
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3- | - | - | -9.96 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.3 Å | 0.24 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.25 Å | 0.22 Å |
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Refinement step | Cycle: LAST / Resolution: 2.1→38.63 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 6899 | 0 | 0 | 289 | 7188 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.008 | | X-RAY DIFFRACTION | c_angle_deg1.4 | | X-RAY DIFFRACTION | c_dihedral_angle_d23.6 | | X-RAY DIFFRACTION | c_improper_angle_d0.9 | | X-RAY DIFFRACTION | c_mcbond_it1.55 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.5 | 2 | X-RAY DIFFRACTION | c_scbond_it2.49 | 2 | X-RAY DIFFRACTION | c_scangle_it3.66 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 2.1→2.2 Å / Rfactor Rfree error: 0.016 / Total num. of bins used: 8
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.295 | 329 | 5.1 % |
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Rwork | 0.259 | 6151 | - |
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obs | - | - | 91.8 % |
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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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