Software | Name | Version | Classification |
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SCALA | 3.3.20data scalingPHASER | 2.3.0phasingREFMAC | 5.7.0029refinementPDB_EXTRACT | 3.15 | data extractionMOSFLM | | data reduction Coot | | model building | | | | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 3OSU Resolution: 2.7→47.08 Å / Cor.coef. Fo:Fc: 0.935 / Cor.coef. Fo:Fc free: 0.908 / WRfactor Rfree: 0.2285 / WRfactor Rwork: 0.1825 / FOM work R set: 0.8535 / SU B: 7.735 / SU ML: 0.16 / SU R Cruickshank DPI: 0.331 / SU Rfree: 0.2603 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.279 / ESU R Free: 0.239 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : REFINED INDIVIDUALLY
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.2465 | 1410 | 5 % | RANDOM |
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Rwork | 0.2037 | - | - | - |
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obs | 0.2059 | 26656 | 99.94 % | - |
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK |
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Displacement parameters | Biso max: 123.54 Å2 / Biso mean: 42.012 Å2 / Biso min: 18.75 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.75 Å2 | 1.75 Å2 | 0 Å2 |
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2- | - | 1.75 Å2 | 0 Å2 |
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3- | - | - | -5.69 Å2 |
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Refinement step | Cycle: final / Resolution: 2.7→47.08 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 3299 | 0 | 0 | 21 | 3320 |
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Biso mean | - | - | - | 43.67 | - |
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Num. residues | - | - | - | - | 457 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target | Number |
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X-RAY DIFFRACTION | r_bond_refined_d0.021 | 0.019 | 3332 | X-RAY DIFFRACTION | r_angle_refined_deg2.465 | 1.966 | 4518 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg8.805 | 5 | 449 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg38.819 | 23.871 | 124 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg21.619 | 15 | 526 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg24.116 | 15 | 21 | X-RAY DIFFRACTION | r_chiral_restr0.163 | 0.2 | 550 | X-RAY DIFFRACTION | r_gen_planes_refined0.01 | 0.02 | 2461 | | | | | | | | |
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LS refinement shell | Resolution: 2.7→2.77 Å / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.341 | 86 | - |
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Rwork | 0.339 | 1941 | - |
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all | - | 2027 | - |
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obs | - | - | 100 % |
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