Software | Name | Version | Classification |
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ADSC | Quantumdata collectionSOLVE | | phasingCNS | 1.2 | refinementMOSFLM | | data reductionSCALA | | data scaling | | | | | |
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Refinement | Method to determine structure : MIR / Resolution: 1.58→43.77 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 991750.05 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber / Details: BULK SOLVENT MODEL USED
| Rfactor![](img/lk-wikipe.gif) | Num. reflection | % reflection | Selection details |
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Rfree![](img/lk-wikipe.gif) | 0.234 | 1759 | 9.8 % | RANDOM |
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Rwork![](img/lk-wikipe.gif) | 0.198 | - | - | - |
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obs | 0.198 | 17947 | 91.2 % | - |
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all | - | 18124 | - | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 54.0656 Å2 / ksol: 0.4 e/Å3 |
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Displacement parameters | Biso mean: 24.3 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.81 Å2 | 0 Å2 | -2.88 Å2 |
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2- | - | 2.58 Å2 | 0 Å2 |
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3- | - | - | -0.76 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.24 Å | 0.2 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.21 Å | 0.17 Å |
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Refinement step | Cycle: LAST / Resolution: 1.58→43.77 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1117 | 0 | 4 | 171 | 1292 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.012 | | X-RAY DIFFRACTION | c_angle_deg1.6 | | X-RAY DIFFRACTION | c_dihedral_angle_d26.2 | | X-RAY DIFFRACTION | c_improper_angle_d0.92 | | X-RAY DIFFRACTION | c_mcbond_it2.51 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it3.48 | 2 | X-RAY DIFFRACTION | c_scbond_it4.71 | 2 | X-RAY DIFFRACTION | c_scangle_it6.51 | 2.5 | | | | | | | | |
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Refine LS restraints NCS | NCS model details: NONE |
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LS refinement shell | Resolution: 1.58→1.68 Å / Rfactor Rfree error: 0.026 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.425 | 272 | 10.3 % |
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Rwork | 0.388 | 2369 | - |
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obs | - | - | 81.4 % |
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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.topX-RAY DIFFRACTION | 3 | ion.paramion.topX-RAY DIFFRACTION | 4 | dna-rna_rep.param | dna-rna.top | X-RAY DIFFRACTION | 5 | acetate.param.txtacetate.top | | | | | | | |
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