Software | Name | Classification |
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CNS | refinementd*TREK | data reductionSCALEPACK | data scalingCNS | phasing | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.06→6 Å / Rfactor Rfree error: 0.007 / Data cutoff high absF: 738658.23 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 3 / σ(I): 2 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.24 | 1123 | 4.9 % | RANDOM |
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Rwork | 0.224 | - | - | - |
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all | - | 28871 | - | - |
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obs | - | 22853 | 86.7 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 105.5 Å2 / ksol: 0.759 e/Å3 |
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Displacement parameters | Biso mean: 41.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0 Å2 | 0 Å2 |
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3- | - | - | 0 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.31 Å | 0.27 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.33 Å | 0.27 Å |
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Refinement step | Cycle: LAST / Resolution: 2.06→6 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2137 | 0 | 19 | 102 | 2258 |
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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_deg1.3 | | X-RAY DIFFRACTION | c_dihedral_angle_d23.9 | | X-RAY DIFFRACTION | c_improper_angle_d0.87 | | X-RAY DIFFRACTION | c_mcbond_it1.34 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.17 | 2 | X-RAY DIFFRACTION | c_scbond_it1.91 | 2 | X-RAY DIFFRACTION | c_scangle_it2.76 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 2→2.12 Å / Rfactor Rfree error: 0.039 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.332 | 74 | 5.3 % |
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Rwork | 0.3 | 1317 | - |
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obs | - | - | 29.2 % |
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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.PARAMWATER.TOPX-RAY DIFFRACTION | 3 | EDO.PARAMEDO.TOPX-RAY DIFFRACTION | 4 | ION.PARAMION.TOP | | | | | | | |
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Software | *PLUS Name: CNS / Version: 1 / Classification: refinement |
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Refinement | *PLUS σ(F): 3 / % reflection Rfree: 4.9 % / Rfactor obs: 0.224 / Rfactor Rfree: 0.24 |
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Solvent computation | *PLUS |
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Displacement parameters | *PLUS Biso mean: 41.7 Å2 |
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Refine LS restraints | *PLUS Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_angle_deg1.3 | | X-RAY DIFFRACTION | c_dihedral_angle_d | | X-RAY DIFFRACTION | c_dihedral_angle_deg23.9 | | X-RAY DIFFRACTION | c_improper_angle_d | | X-RAY DIFFRACTION | c_improper_angle_deg0.87 | | X-RAY DIFFRACTION | c_mcbond_it | 1.5 | X-RAY DIFFRACTION | c_scbond_it | 2 | X-RAY DIFFRACTION | c_mcangle_it | 2 | X-RAY DIFFRACTION | c_scangle_it | 2.5 | | | | | | | | | |
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LS refinement shell | *PLUS Rfactor Rfree: 0.332 / % reflection Rfree: 5.3 % / Rfactor Rwork: 0.3 |
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