Software | Name | Classification |
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DENZO | data reductionSCALEPACK | data scalingCNS | refinementCNS | phasing | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.5→30 Å / Rfactor Rfree error: 0.007 / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.246 | 1104 | 10.3 % | RANDOM |
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Rwork | 0.214 | - | - | - |
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all | 0.218 | 11142 | - | - |
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obs | 0.218 | 10691 | 95.9 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 33.743 Å2 / ksol: 0.339 e/Å3 |
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Displacement parameters | Biso mean: 43.4 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -5.03 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -5.03 Å2 | 0 Å2 |
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3- | - | - | 10.07 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.36 Å | 0.29 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.37 Å | 0.35 Å |
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Refinement step | Cycle: LAST / Resolution: 2.5→30 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1717 | 0 | 3 | 34 | 1754 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.007 | | X-RAY DIFFRACTION | c_angle_deg1.3 | | X-RAY DIFFRACTION | c_dihedral_angle_d27 | | X-RAY DIFFRACTION | c_improper_angle_d0.7 | | X-RAY DIFFRACTION | c_mcbond_it1.76 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it3.17 | 2 | X-RAY DIFFRACTION | c_scbond_it2.05 | 2 | X-RAY DIFFRACTION | c_scangle_it3.21 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 2.5→2.59 Å / Rfactor Rfree error: 0.034 / Total num. of bins used: 10
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.339 | 100 | 10.3 % |
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Rwork | 0.296 | 871 | - |
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obs | - | 971 | 90 % |
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Xplor file | Serial no: 1 / Param file: protein_rep.param / Topol file: protein.top |
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Refinement | *PLUS Rfactor Rfree: 0.242 / Rfactor Rwork: 0.208 |
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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_d0.009 | X-RAY DIFFRACTION | c_angle_deg1.43 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg27 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.7 | | | | | | |
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