Software | Name | Version | Classification |
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PHASES | | phasingCNS | 0.9 | refinementDENZO | | data reductionSCALEPACK | | data scaling | | | |
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Refinement | Resolution: 1.8→8 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 1549914.88 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.203 | 3079 | 10.1 % | RANDOM |
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Rwork | 0.172 | - | - | - |
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obs | 0.172 | 30477 | 97.9 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 92.75 Å2 / ksol: 0.566 e/Å3 |
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Displacement parameters | Biso mean: 17.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.12 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.1 Å2 | 0 Å2 |
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3- | - | - | -0.22 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.2 Å | 0.17 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.1 Å | 0.1 Å |
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Refinement step | Cycle: LAST / Resolution: 1.8→8 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2175 | 0 | 10 | 286 | 2471 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.01 | | X-RAY DIFFRACTION | c_angle_deg1.5 | | X-RAY DIFFRACTION | c_dihedral_angle_d24.4 | | X-RAY DIFFRACTION | c_improper_angle_d0.85 | | X-RAY DIFFRACTION | c_mcbond_it1.03 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.39 | 2 | X-RAY DIFFRACTION | c_scbond_it1.8 | 2 | X-RAY DIFFRACTION | c_scangle_it2.42 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 1.8→1.91 Å / Rfactor Rfree error: 0.012 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.247 | 438 | 9.1 % |
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Rwork | 0.22 | 4374 | - |
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obs | - | - | 93.9 % |
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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_REP.TOPX-RAY DIFFRACTION | 3 | ION.PARAMION.TOPX-RAY DIFFRACTION | 4 | CIS_PEPTIDE.PARAM | | | | | | | |
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Software | *PLUS Name: CNS / Version: 0.9 / Classification: refinement |
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Refinement | *PLUS Rfactor Rfree: 0.208 / Rfactor Rwork: 0.174 |
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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_d0.007 | 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_deg0.85 | | | | | | |
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