Software | Name | Classification |
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DENZO | data reductionSCALEPACK | data scalingCNS | refinementCNS | phasing | | | |
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Refinement | Method to determine structure: MAD / Resolution: 2.1→14.83 Å / Rfactor Rfree error: 0.007 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber / Details: BULK SOLVENT MODEL USED
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.258 | 1353 | 7.8 % | RANDOM |
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Rwork | 0.207 | - | - | - |
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all | 0.207 | 18053 | - | - |
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obs | 0.207 | 17272 | 95 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 60.973 Å2 / ksol: 0.376104 e/Å3 |
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Displacement parameters | Biso mean: 52.2 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -7.12 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -4.02 Å2 | 0 Å2 |
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3- | - | - | 11.14 Å2 |
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Refine analyze | Luzzati coordinate error free: 0.35 Å / Luzzati sigma a free: 0.29 Å |
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Refinement step | Cycle: LAST / Resolution: 2.1→14.83 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1586 | 0 | 0 | 131 | 1717 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.012 | | X-RAY DIFFRACTION | c_angle_deg1.5 | | X-RAY DIFFRACTION | c_dihedral_angle_d19.2 | | X-RAY DIFFRACTION | c_improper_angle_d1.06 | | X-RAY DIFFRACTION | c_mcbond_it4.83 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it6.12 | 2 | X-RAY DIFFRACTION | c_scbond_it7.48 | 2 | X-RAY DIFFRACTION | c_scangle_it9.63 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 2.1→2.23 Å / Rfactor Rfree error: 0.02 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.294 | 208 | 7.6 % |
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Rwork | 0.261 | 2513 | - |
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obs | - | - | 91.2 % |
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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.PARAM | | | |
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Refinement | *PLUS Highest resolution: 2.1 Å / Lowest resolution: 25 Å / % reflection Rfree: 7.5 % |
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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_bond_d0.011 | X-RAY DIFFRACTION | c_angle_deg1.51 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg19.2 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg1.06 | | | | | | |
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