Software | Name | Version | Classification |
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CNS | 1 | refinementDENZO | | data reductionSCALEPACK | | data scalingSHELXD | | phasingSHELXE | | model buildingSHELXL | | refinement | | | | | |
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Refinement | Method to determine structure: MAD / Resolution: 1.75→28.84 Å / Rfactor Rfree error: 0.009 / Data cutoff high absF: 1209442.33 / Data cutoff low absF: 0 / Isotropic thermal model: anisotropic / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber Details: poorly defined sections in the structure: amino acid 10 to 18, 22 to 26 and 37 to 53
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.284 | 1079 | 5 % | RANDOM |
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Rwork | 0.247 | - | - | - |
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obs | 0.247 | 21565 | 85.9 % | - |
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all | - | 21565 | - | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 48.8512 Å2 / ksol: 0.376692 e/Å3 |
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Displacement parameters | Biso mean: 33.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -6.04 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 16.84 Å2 | 0 Å2 |
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3- | - | - | -10.81 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.33 Å | 0.27 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.3 Å | 0.27 Å |
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Refinement step | Cycle: LAST / Resolution: 1.75→28.84 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1847 | 0 | 48 | 57 | 1952 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.005 | | X-RAY DIFFRACTION | c_angle_deg1.2 | | X-RAY DIFFRACTION | c_dihedral_angle_d21.6 | | X-RAY DIFFRACTION | c_improper_angle_d0.79 | | X-RAY DIFFRACTION | c_mcbond_it1.33 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.99 | 2 | X-RAY DIFFRACTION | c_scbond_it2.1 | 2 | X-RAY DIFFRACTION | c_scangle_it2.76 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 1.75→1.86 Å / Rfactor Rfree error: 0.037 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.408 | 123 | 4.5 % |
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Rwork | 0.349 | 2621 | - |
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obs | - | 2621 | 66.6 % |
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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 | LIG.PARLIG.TOPX-RAY DIFFRACTION | 3 | WATER_REP.PARAMWATER.TOP | | | | | |
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