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 Starting model: 1XP7 Resolution: 2.7→10 Å / Rfactor Rfree error: 0.01 / Data cutoff high absF: 418361.78 / 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 | 0.28 | 729 | 10 % | RANDOM |
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Rwork | 0.22 | - | - | - |
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obs | 0.22 | 7309 | 92 % | - |
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all | - | 7944 | - | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 32.1908 Å2 / ksol: 0.266555 e/Å3 |
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Displacement parameters | Biso mean: 56.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -19.52 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -21.54 Å2 | 0 Å2 |
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3- | - | - | 41.06 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.46 Å | 0.46 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.89 Å | 0.85 Å |
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Refinement step | Cycle: LAST / Resolution: 2.7→10 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 980 | 7 | 0 | 987 |
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Refine LS restraints | Refine-ID | Type | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.006 | X-RAY DIFFRACTION | c_angle_deg1 | X-RAY DIFFRACTION | c_dihedral_angle_d15.3 | X-RAY DIFFRACTION | c_improper_angle_d1.4 | | | | |
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LS refinement shell | Resolution: 2.7→2.87 Å / Rfactor Rfree error: 0.063 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.593 | 90 | 7.9 % |
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Rwork | 0.522 | 1047 | - |
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obs | - | - | 85.6 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | WATER_REP.PARAMWATER.TOPX-RAY DIFFRACTION | 2 | DNA-RNA.PARAM | DNA-RNA.TOP | X-RAY DIFFRACTION | 3 | ION.PARAMION2.TOPX-RAY DIFFRACTION | 4 | BRU_REP.PARAM | | | | | |
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