Software | Name | Version | Classification |
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CNS | 1.1 | refinementHKL-2000 | | data reductionSCALEPACK | | data scalingCNS | | phasing | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.1→29.68 Å / Rfactor Rfree error: 0.009 / Data cutoff high absF: 401225.26 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber / Details: the file contains Friedel pairs.
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.25 | 779 | 5.1 % | RANDOM |
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Rwork | 0.207 | - | - | - |
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all | 0.222 | - | - | - |
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obs | 0.222 | 15349 | 99.2 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 76.8665 Å2 / ksol: 0.289298 e/Å3 |
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Displacement parameters | Biso mean: 36.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.47 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 1.47 Å2 | 0 Å2 |
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3- | - | - | -2.95 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.36 Å | 0.27 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.32 Å | 0.26 Å |
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Refinement step | Cycle: LAST / Resolution: 2.1→29.68 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 852 | 1 | 250 | 1103 |
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Refine LS restraints | Refine-ID | Type | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.004 | X-RAY DIFFRACTION | c_angle_deg0.8 | X-RAY DIFFRACTION | c_dihedral_angle_d6.6 | X-RAY DIFFRACTION | c_improper_angle_d1.34 | | | | |
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LS refinement shell | Resolution: 2.1→2.23 Å / Rfactor Rfree error: 0.03 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.35 | 132 | 5.2 % |
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Rwork | 0.279 | 2407 | - |
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obs | - | - | 98.9 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | water.paramwater.topX-RAY DIFFRACTION | 2 | dna-rna_rep.param | dna-rna.top | X-RAY DIFFRACTION | 3 | bru.parambru.topX-RAY DIFFRACTION | 4 | ion.paramion.top | | | | | |
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