Software | Name | Version | Classification |
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CNS | 1.1 | refinementDENZO | | data reductionSCALEPACK | | data scalingCNS | | phasing | | | |
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Refinement | Method to determine structure: FOURIER SYNTHESIS / Resolution: 1.55→40 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 459154.72 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.219 | 1284 | 4.9 % | RANDOM |
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Rwork | 0.188 | - | - | - |
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all | - | 30020 | - | - |
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obs | - | 26420 | 94.2 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 38.7484 Å2 / ksol: 0.332607 e/Å3 |
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Displacement parameters | Biso mean: 20.3 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.78 Å2 | 0.73 Å2 | 0 Å2 |
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2- | - | 0.78 Å2 | 0 Å2 |
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3- | - | - | -1.56 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.23 Å | 0.19 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.16 Å | 0.12 Å |
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Refinement step | Cycle: LAST / Resolution: 1.55→40 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1361 | 0 | 25 | 277 | 1663 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.009 | | X-RAY DIFFRACTION | c_angle_deg1.3 | | X-RAY DIFFRACTION | c_dihedral_angle_d19.8 | | X-RAY DIFFRACTION | c_improper_angle_d0.95 | | X-RAY DIFFRACTION | c_mcbond_it1.06 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.56 | 2 | X-RAY DIFFRACTION | c_scbond_it1.92 | 2 | X-RAY DIFFRACTION | c_scangle_it2.77 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 1.55→1.65 Å / Rfactor Rfree error: 0.028 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.427 | 229 | 5.3 % |
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Rwork | 0.381 | 4105 | - |
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obs | - | - | 88.1 % |
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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 | BME.PARAMBME.TOPX-RAY DIFFRACTION | 3 | WATER_REP.PARAMWATER.TOPX-RAY DIFFRACTION | 4 | ION.PARAMION.TOPX-RAY DIFFRACTION | 5 | CAT.PARAMCAT.TOP | | | | | | | | | |
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