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: 2.1→20 Å / Rfactor Rfree error: 0.009 / Data cutoff high absF: 1521079.64 / 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 | 0.263 | 925 | 10.5 % | RANDOM |
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Rwork | 0.247 | - | - | - |
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all | 0.249 | - | - | - |
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obs | 0.247 | 8810 | 100 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 38.5986 Å2 / ksol: 0.358973 e/Å3 |
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Displacement parameters | Biso mean: 25.4 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -3.17 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -3.77 Å2 | 0 Å2 |
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3- | - | - | 6.94 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.33 Å | 0.29 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.25 Å | 0.11 Å |
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Refinement step | Cycle: LAST / Resolution: 2.1→20 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1019 | 0 | 0 | 38 | 1057 |
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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_deg1.1 | | X-RAY DIFFRACTION | c_dihedral_angle_d23.7 | | X-RAY DIFFRACTION | c_improper_angle_d1.14 | | X-RAY DIFFRACTION | c_mcbond_it1.46 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.29 | 2 | X-RAY DIFFRACTION | c_scbond_it2.47 | 2 | X-RAY DIFFRACTION | c_scangle_it3.71 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 2.1→2.23 Å / Rfactor Rfree error: 0.024 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.309 | 161 | 11.4 % |
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Rwork | 0.257 | 1251 | - |
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obs | - | - | 100 % |
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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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