Software | Name | Version | Classification |
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DENZO | | data reductionSCALEPACK | | data scalingCNS | 1.1 | refinementCNS | 1.1 | phasing | | | |
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Refinement | Method to determine structure: MAD / Resolution: 2→42.84 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 2006169.37 / 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 | 0.238 | 1674 | 6.9 % | RANDOM |
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Rwork | 0.211 | - | - | - |
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obs | 0.211 | 24254 | 99.8 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 47.6595 Å2 / ksol: 0.346304 e/Å3 |
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Displacement parameters | Biso mean: 29.4 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.41 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 3.41 Å2 | 0 Å2 |
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3- | - | - | -6.81 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.27 Å | 0.24 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.2 Å | 0.19 Å |
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Refinement step | Cycle: LAST / Resolution: 2→42.84 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1763 | 0 | 0 | 123 | 1886 |
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Refine LS restraints | Refine-ID | Type | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.008 | X-RAY DIFFRACTION | c_angle_deg1.4 | X-RAY DIFFRACTION | c_dihedral_angle_d22.3 | X-RAY DIFFRACTION | c_improper_angle_d0.84 | | | | |
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LS refinement shell | Resolution: 2→2.13 Å / Rfactor Rfree error: 0.016 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.271 | 274 | 7 % |
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Rwork | 0.257 | 3667 | - |
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obs | - | 168771 | 99.9 % |
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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.TOP | | | |
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Refinement | *PLUS Highest resolution: 2 Å / Lowest resolution: 43 Å / Num. reflection obs: 22580 / Rfactor Rfree: 0.237 |
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Solvent computation | *PLUS |
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Displacement parameters | *PLUS |
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Refine LS restraints | *PLUS Refine-ID | Type | Dev ideal |
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X-RAY DIFFRACTION | c_angle_deg1.4 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg22.3 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.84 | | | | | |
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