Software | Name | Version | Classification |
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CNS | 1.1 | refinementHKL-2000 | | data collectionHKL-2000 | | data reductionHKL-2000 | | data scalingCNS | | phasing | | | | |
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Refinement | Method to determine structure: MAD / Resolution: 1.7→19.87 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 321044.84 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.257 | 2254 | 5 % | RANDOM |
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Rwork | 0.228 | - | - | - |
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obs | 0.228 | 45204 | 95 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 48.4366 Å2 / ksol: 0.363823 e/Å3 |
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Displacement parameters | Biso mean: 32.3 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.88 Å2 | 1.5 Å2 | 0 Å2 |
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2- | - | 3.88 Å2 | 0 Å2 |
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3- | - | - | -7.76 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.27 Å | 0.23 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.23 Å | 0.23 Å |
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Refinement step | Cycle: LAST / Resolution: 1.7→19.87 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2886 | 0 | 123 | 336 | 3345 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.006 | | X-RAY DIFFRACTION | c_angle_deg1.2 | | X-RAY DIFFRACTION | c_dihedral_angle_d22.9 | | X-RAY DIFFRACTION | c_improper_angle_d0.8 | | X-RAY DIFFRACTION | c_mcbond_it2.33 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it3.69 | 2 | X-RAY DIFFRACTION | c_scbond_it3.87 | 2 | X-RAY DIFFRACTION | c_scangle_it6.02 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 1.7→1.81 Å / Rfactor Rfree error: 0.018 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.318 | 324 | 4.7 % |
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Rwork | 0.326 | 6575 | - |
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obs | - | - | 89.5 % |
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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 | ion.paramion.topX-RAY DIFFRACTION | 3 | water.paramwater.topX-RAY DIFFRACTION | 4 | cit.paramcit.topX-RAY DIFFRACTION | 5 | bb2.parambb2.top | | | | | | | | | |
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