Software | Name | Version | Classification |
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CNS | 1.1 | refinementDENZO | | data reductionSCALEPACK | | data scalingSOLVE | | phasing | | | |
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Refinement | Method to determine structure: MAD / Resolution: 1.6→21.99 Å / Rfactor Rfree error: 0.002 / Data cutoff high absF: 2514544.48 / 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 | 0.2071 | 17296 | 9.9 % | RANDOM |
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Rwork | 0.1699 | - | - | - |
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obs | - | 174137 | 99.7 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 82.0509 Å2 / ksol: 0.465362 e/Å3 |
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Displacement parameters | Biso mean: 18.2 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.6 Å2 | 1.13 Å2 | 0 Å2 |
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2- | - | 1.6 Å2 | 0 Å2 |
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3- | - | - | -3.21 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.19 Å | 0.15 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.1 Å | 0.07 Å |
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Refinement step | Cycle: LAST / Resolution: 1.6→21.99 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 11153 | 0 | 0 | 1835 | 12988 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.024 | | X-RAY DIFFRACTION | c_angle_deg2.1 | | X-RAY DIFFRACTION | c_dihedral_angle_d24.5 | | X-RAY DIFFRACTION | c_improper_angle_d1.49 | | X-RAY DIFFRACTION | c_mcbond_it1.55 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.34 | 2 | X-RAY DIFFRACTION | c_scbond_it2.14 | 2 | X-RAY DIFFRACTION | c_scangle_it3.06 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 1.6→1.7 Å / Rfactor Rfree error: 0.005 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.244 | 2853 | 9.9 % |
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Rwork | 0.2 | 26064 | - |
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obs | - | - | 99.5 % |
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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.PARAM | | | |
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Refinement | *PLUS Highest resolution: 1.6 Å / Lowest resolution: 50 Å / Rfactor Rfree: 0.207 / Rfactor Rwork: 0.17 |
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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_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg24.5 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg1.49 | | | | |
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