Software | Name | Classification |
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CNS | refinementDENZO | data reductionSCALEPACK | data scalingCNS | phasing | | | |
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Refinement | Resolution: 1.4→69.71 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 1360469.45 / 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 | 0.233 | 4162 | 5 % | RANDOM |
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Rwork | 0.217 | - | - | - |
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all | 0.233 | 87599 | - | - |
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obs | 0.217 | 82735 | 94.4 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 45.34 Å2 / ksol: 0.3714 e/Å3 |
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Displacement parameters | Biso mean: 19.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -2.08 Å2 | 0 Å2 | -0.45 Å2 |
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2- | - | 3.8 Å2 | 0 Å2 |
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3- | - | - | -1.72 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.21 Å | 0.19 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.35 Å | 0.3 Å |
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Refinement step | Cycle: LAST / Resolution: 1.4→69.71 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2735 | 0 | 46 | 247 | 3028 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.022 | | X-RAY DIFFRACTION | c_angle_deg1.9 | | X-RAY DIFFRACTION | c_dihedral_angle_d22.2 | | X-RAY DIFFRACTION | c_improper_angle_d1.4 | | X-RAY DIFFRACTION | c_mcbond_it1.32 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.93 | 2 | X-RAY DIFFRACTION | c_scbond_it2.26 | 2 | X-RAY DIFFRACTION | c_scangle_it3.12 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 1.4→1.49 Å / Rfactor Rfree error: 0.017 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.413 | 583 | 4.8 % |
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Rwork | 0.37 | 11567 | - |
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obs | - | - | 83.7 % |
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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 | SAH_PARA.TXTSAH_TOPO.TXTX-RAY DIFFRACTION | 4 | ISOFORM_PARA.TXTISOFORM_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 % |
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Solvent computation | *PLUS |
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Displacement parameters | *PLUS Biso mean: 19.7 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_deg1.9 | | X-RAY DIFFRACTION | c_dihedral_angle_d | | X-RAY DIFFRACTION | c_dihedral_angle_deg22.2 | | X-RAY DIFFRACTION | c_improper_angle_d | | X-RAY DIFFRACTION | c_improper_angle_deg1.4 | | 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: 0.413 / % reflection Rfree: 4.8 % / Rfactor Rwork: 0.37 |
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