Software | Name | Version | Classification |
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CNS | 1.1 | refinementHKL-2000 | | data reductionSCALEPACK | | data scalingSOLVE | | phasing | | | |
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Refinement | Method to determine structure: MAD / Resolution: 2.2→19.72 Å / Rfactor Rfree error: 0.005 / Data cutoff high rms absF: 236909.41 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 2 / Stereochemistry target values: Engh & Huber Details: Reflection count for refinement statistics are approximately twice as large as the scaling reflection count because the refinement statistics do not reflect the merging of Bjvoet pairs
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.292 | 3516 | 9.9 % | RANDOM |
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Rwork | 0.256 | - | - | - |
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all | 0.27 | 42769 | - | - |
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obs | 0.256 | 35659 | 96.2 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 43.283 Å2 / ksol: 0.362347 e/Å3 |
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Displacement parameters | Biso mean: 49.5 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -5.92 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -5.92 Å2 | 0 Å2 |
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3- | - | - | 11.84 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.42 Å | 0.36 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.4 Å | 0.35 Å |
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Refinement step | Cycle: LAST / Resolution: 2.2→19.72 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1947 | 0 | 0 | 65 | 2012 |
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Refine LS restraints | 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_d25 | X-RAY DIFFRACTION | c_improper_angle_d0.81 | | | | |
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LS refinement shell | Resolution: 2.2→2.34 Å / Rfactor Rfree error: 0.016 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.386 | 602 | 10.8 % |
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Rwork | 0.34 | 4998 | - |
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obs | - | - | 90.8 % |
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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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Refine LS restraints | *PLUS Refine-ID | Type | Dev ideal |
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X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg25 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.81 | | | | |
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