Software | Name | Classification |
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DENZO | data reductionSCALEPACK | data scalingDM | model buildingCNS | refinementDM | phasingCNS | phasing | | | | | |
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Refinement | Method to determine structure: MIR / Resolution: 2.1→20 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 25464.2 / Data cutoff high rms absF: 25464.2 / 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 | 0.273 | 2056 | 5 % | RANDOM |
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Rwork | 0.228 | - | - | - |
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all | - | 41033 | - | - |
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obs | - | 41033 | 92.4 % | - |
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Solvent computation | Bsol: 57.7995 Å2 / ksol: 0.341932 e/Å3 |
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Displacement parameters | Biso mean: 47.8 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -8.05 Å2 | 0 Å2 | 1.43 Å2 |
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2- | - | -0.69 Å2 | 0 Å2 |
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3- | - | - | 8.75 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.38 Å | 0.3 Å |
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Luzzati d res low | - | 6 Å |
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Luzzati sigma a | 0.39 Å | 0.32 Å |
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Refinement step | Cycle: LAST / Resolution: 2.1→20 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 5706 | 0 | 0 | 332 | 6038 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | o_bond_d0.006 | | X-RAY DIFFRACTION | o_angle_deg1.4 | | X-RAY DIFFRACTION | o_dihedral_angle_d26 | | X-RAY DIFFRACTION | o_improper_angle_d0.79 | | X-RAY DIFFRACTION | o_mcbond_it1.68 | 1.5 | X-RAY DIFFRACTION | o_mcangle_it2.84 | 2 | X-RAY DIFFRACTION | o_scbond_it2.19 | 2 | X-RAY DIFFRACTION | o_scangle_it3.32 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 2.1→2.2 Å / Rfactor Rfree error: 0.024 / Total num. of bins used: 8
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.364 | 234 | 5.1 % |
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Rwork | 0.323 | 4314 | - |
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obs | - | - | 83 % |
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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.TOP | | | |
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Refinement | *PLUS Highest resolution: 2.1 Å / Lowest resolution: 20 Å / Num. reflection Rfree: 2506 |
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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 | o_dihedral_angle_d | X-RAY DIFFRACTION | o_dihedral_angle_deg26 | X-RAY DIFFRACTION | o_improper_angle_d | X-RAY DIFFRACTION | o_improper_angle_deg0.79 | | | | |
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LS refinement shell | *PLUS Highest resolution: 2.1 Å / Lowest resolution: 2.2 Å |
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