Software | Name | Version | Classification |
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CNS | 1.1 | refinementHKL-2000 | | data reductionSCALEPACK | | data scalingHKL-3000 | | phasing | | | |
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Refinement | Method to determine structure: SAD / Resolution: 1.9→47.43 Å / Rfactor Rfree error: 0.002 / Data cutoff high absF: 366315.55 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.215 | 8899 | 9.9 % | RANDOM |
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Rwork | 0.188 | - | - | - |
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obs | 0.188 | 90222 | 90.7 % | - |
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all | - | 99472 | - | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 52.6318 Å2 / ksol: 0.337812 e/Å3 |
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Displacement parameters | Biso mean: 24.5 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -2.1 Å2 | -0.37 Å2 | 0 Å2 |
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2- | - | -2.1 Å2 | 0 Å2 |
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3- | - | - | 4.2 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.23 Å | 0.2 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.21 Å | 0.2 Å |
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Refinement step | Cycle: LAST / Resolution: 1.9→47.43 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 3649 | 0 | 5 | 445 | 4099 |
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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_d21.6 | | X-RAY DIFFRACTION | c_improper_angle_d0.7 | | X-RAY DIFFRACTION | c_mcbond_it1.24 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.87 | 2 | X-RAY DIFFRACTION | c_scbond_it2.6 | 2 | X-RAY DIFFRACTION | c_scangle_it3.82 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 1.9→2.02 Å / Rfactor Rfree error: 0.008 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.282 | 1225 | 9.7 % |
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Rwork | 0.267 | 11420 | - |
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obs | - | - | 76.4 % |
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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 | IMD_XPLOR_PAR.IMD_XPLOR_TOP.X-RAY DIFFRACTION | 4 | MPD_XPLOR_PAR.TXTMPD_XPLOR_TOP.TXT | | | | | | | |
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