Software | Name | Classification |
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CNS | refinementDENZO | data reductionSCALEPACK | data scalingCNS | phasing | | | |
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Refinement | Resolution: 1.82→36.69 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 1481320.39 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 1.5 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.263 | 1656 | 5.1 % | RANDOM |
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Rwork | 0.226 | - | - | - |
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all | 0.26 | 36093 | - | - |
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obs | 0.226 | 32682 | 90.5 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 59.48 Å2 / ksol: 0.3777 e/Å3 |
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Displacement parameters | Biso mean: 38.6 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.23 Å2 | 0 Å2 | -1.21 Å2 |
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2- | - | 8.2 Å2 | 0 Å2 |
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3- | - | - | -11.43 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.3 Å | 0.26 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.32 Å | 0.31 Å |
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Refinement step | Cycle: LAST / Resolution: 1.82→36.69 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2628 | 0 | 45 | 212 | 2885 |
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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_deg1.2 | | X-RAY DIFFRACTION | c_dihedral_angle_d21.6 | | X-RAY DIFFRACTION | c_improper_angle_d0.77 | | X-RAY DIFFRACTION | c_mcbond_it1.33 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.01 | 2 | X-RAY DIFFRACTION | c_scbond_it1.98 | 2 | X-RAY DIFFRACTION | c_scangle_it2.85 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 1.82→1.93 Å / Rfactor Rfree error: 0.025 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.376 | 235 | 5.8 % |
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Rwork | 0.352 | 3833 | - |
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obs | - | - | 68 % |
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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 | THC1_PARA.TXTWATER.TOPX-RAY DIFFRACTION | 3 | SAH_PARA.TXTTHC1_TOPO.TXTX-RAY DIFFRACTION | 4 | WATER_REP.PARAMSAH_TOPO.TXT | | | | | | | |
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Software | *PLUS Name: CNS / Version: 1 / Classification: refinement |
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Refinement | *PLUS σ(F): 0 / % reflection Rfree: 5.1 % |
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Solvent computation | *PLUS |
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Displacement parameters | *PLUS Biso mean: 38.6 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_deg1.2 | | X-RAY DIFFRACTION | c_dihedral_angle_d | | X-RAY DIFFRACTION | c_dihedral_angle_deg21.6 | | X-RAY DIFFRACTION | c_improper_angle_d | | X-RAY DIFFRACTION | c_improper_angle_deg0.77 | | 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: 0.376 / % reflection Rfree: 5.8 % / Rfactor Rwork: 0.352 |
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