Software | Name | Version | Classification |
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CNS | 0.4 | refinementDENZO | | data reductionSCALEPACK | | data scalingSHARP | | phasing | | | |
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Refinement | Method to determine structure: MAD / Resolution: 1.85→8 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 1639517.06 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 2
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.219 | 1476 | 7.5 % | RANDOM |
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Rwork | 0.218 | - | - | - |
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obs | 0.218 | 19553 | 92.4 % | - |
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all | - | 21156 | - | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 56.6762 Å2 / ksol: 0.272173 e/Å3 |
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Displacement parameters | Biso mean: 34.5 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -3.12 Å2 | 0.51 Å2 | 0 Å2 |
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2- | - | -3.12 Å2 | 0 Å2 |
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3- | - | - | 6.23 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.26 Å | 0.26 Å |
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Luzzati d res low | - | 10 Å |
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Luzzati sigma a | 0.23 Å | 0.22 Å |
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Refinement step | Cycle: LAST / Resolution: 1.85→8 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 1048 | 15 | 277 | 1340 |
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Refine LS restraints | Refine-ID | Type | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.014 | X-RAY DIFFRACTION | c_angle_deg1.6 | X-RAY DIFFRACTION | c_dihedral_angle_d9.1 | X-RAY DIFFRACTION | c_improper_angle_d1.76 | | | | |
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LS refinement shell | Resolution: 1.85→1.96 Å / Rfactor Rfree error: 0.02 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.284 | 193 | 7.1 % |
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Rwork | 0.279 | 2511 | - |
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obs | - | - | 77.3 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | LUC.PARAMDNA-RNA.TOP | X-RAY DIFFRACTION | 2 | WATER_REP.PARAMWATER.TOPX-RAY DIFFRACTION | 3 | ION.PARAMION.TOP | | | | |
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Refinement | *PLUS Rfactor Rwork: 0.217 |
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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 | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg9.1 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg1.76 | | | | |
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