Software | Name | Version | Classification |
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CNS | 1.1 | refinementCrystalClear | (MSC/RIGAKU)data reductionCrystalClear | (MSC/RIGAKU)data scalingSOLVE | | phasing | | | | | |
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Refinement | Method to determine structure: MAD / Resolution: 2→19.38 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 1766148.32 / 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 | 0.236 | 1487 | 10.2 % | RANDOM |
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Rwork | 0.203 | - | - | - |
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all | 0.206 | 14646 | - | - |
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obs | 0.203 | 14646 | 99.4 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 47.6635 Å2 / ksol: 0.413362 e/Å3 |
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Displacement parameters | Biso mean: 10.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.82 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.73 Å2 | 0 Å2 |
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3- | - | - | 2.56 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.26 Å | 0.22 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.13 Å | -0.06 Å |
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Refinement step | Cycle: LAST / Resolution: 2→19.38 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1348 | 0 | 53 | 133 | 1534 |
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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_deg1.4 | | X-RAY DIFFRACTION | c_dihedral_angle_d23.4 | | X-RAY DIFFRACTION | c_improper_angle_d0.9 | | X-RAY DIFFRACTION | c_mcbond_it1.17 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.67 | 2 | X-RAY DIFFRACTION | c_scbond_it2.19 | 2 | X-RAY DIFFRACTION | c_scangle_it3.12 | 2.5 | | | | | | | | |
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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 | 0.25 | 239 | 9.9 % |
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Rwork | 0.189 | 2185 | - |
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obs | - | - | 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.topX-RAY DIFFRACTION | 3 | fad_xplor_param.txtfad_xplor_top.txt | | | | | |
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