Software | Name | Version | Classification |
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CNS | 1.1 | refinementDENZO | | data reductionSCALEPACK | | data scaling | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.8→14.82 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 877567.23 / 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 | 0.208 | 1780 | 9.9 % | RANDOM |
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Rwork | 0.169 | - | - | - |
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obs | 0.169 | 18053 | 98.2 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 57.1975 Å2 / ksol: 0.437312 e/Å3 |
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Displacement parameters | Biso mean: 11.4 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.92 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 1.39 Å2 | 0 Å2 |
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3- | - | - | 0.53 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.21 Å | 0.16 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.09 Å | -0.01 Å |
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Refinement step | Cycle: LAST / Resolution: 1.8→14.82 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1492 | 0 | 5 | 320 | 1817 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.004 | | X-RAY DIFFRACTION | c_angle_deg1.2 | | X-RAY DIFFRACTION | c_dihedral_angle_d24.5 | | X-RAY DIFFRACTION | c_improper_angle_d0.67 | | X-RAY DIFFRACTION | c_mcbond_it1.47 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.29 | 2 | X-RAY DIFFRACTION | c_scbond_it2.87 | 2 | X-RAY DIFFRACTION | c_scangle_it4.43 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 1.8→1.91 Å / Rfactor Rfree error: 0.013 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.21 | 272 | 10.1 % |
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Rwork | 0.163 | 2434 | - |
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obs | - | - | 89.8 % |
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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 | ION.PARAMION.TOP | | | | | |
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Refinement | *PLUS Lowest resolution: 15 Å / Num. reflection obs: 18043 / % reflection Rfree: 5 % / Rfactor Rfree: 0.207 |
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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_deg0.67 | | | | |
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