Software | Name | Version | Classification |
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CNS | 1.1 | refinementHKL-2000 | | data reductionSCALEPACK | | data scalingSOLVE | | phasing | | | |
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Refinement | Method to determine structure: MAD / Resolution: 1.8→39.46 Å / Rfactor Rfree error: 0.009 / Data cutoff high absF: 1603995.15 / 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 | 0.249 | 790 | 4.9 % | RANDOM |
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Rwork | 0.234 | - | - | - |
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obs | 0.234 | 16254 | 95.6 % | - |
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all | - | 16342 | - | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 52.5388 Å2 / ksol: 0.352144 e/Å3 |
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Displacement parameters | Biso mean: 23.4 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -3.69 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 1.5 Å2 | 0 Å2 |
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3- | - | - | 2.2 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.28 Å | 0.25 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.2 Å | 0.21 Å |
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Refinement step | Cycle: LAST / Resolution: 1.8→39.46 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1296 | 0 | 0 | 200 | 1496 |
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Refine LS restraints | Refine-ID | Type | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.009 | X-RAY DIFFRACTION | c_angle_deg1.4 | X-RAY DIFFRACTION | c_dihedral_angle_d22.6 | X-RAY DIFFRACTION | c_improper_angle_d0.83 | | | | |
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LS refinement shell | Resolution: 1.8→1.91 Å / Rfactor Rfree error: 0.033 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.36 | 123 | 4.8 % |
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Rwork | 0.331 | 2432 | - |
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obs | - | - | 92.2 % |
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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.top | | | | | |
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