Software | Name | Version | Classification |
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REFMAC | 5.8.0123refinementHKL-2000 | | data scalingMOLREP | | phasingPDB_EXTRACT | 3.2 | data extractionHKL-2000 | | data reduction | | | | | |
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Refinement | Resolution: 1.55→19.347 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.96 / SU B: 1.18 / SU ML: 0.044 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.076 / ESU R Free: 0.077 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.1853 | 889 | 5.2 % | RANDOM |
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Rwork | 0.1555 | - | - | - |
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obs | 0.157 | 16272 | 99.92 % | - |
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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: 54.65 Å2 / Biso mean: 15.083 Å2 / Biso min: 4.49 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0 Å2 | -0 Å2 | -0 Å2 |
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2- | - | 0 Å2 | 0 Å2 |
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3- | - | - | -0 Å2 |
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Refinement step | Cycle: final / Resolution: 1.55→54.72 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1001 | 0 | 0 | 133 | 1134 |
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Biso mean | - | - | - | 24.47 | - |
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Num. residues | - | - | - | - | 129 |
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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_d0.017 | 0.019 | 1025 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 940 | X-RAY DIFFRACTION | r_angle_refined_deg1.754 | 1.903 | 1389 | X-RAY DIFFRACTION | r_angle_other_deg1.117 | 3 | 2140 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.153 | 5 | 128 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.404 | 23 | 50 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg11.987 | 15 | 166 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg22.503 | 15 | 11 | X-RAY DIFFRACTION | r_chiral_restr0.122 | 0.2 | 144 | X-RAY DIFFRACTION | r_gen_planes_refined0.011 | 0.02 | 1206 | X-RAY DIFFRACTION | r_gen_planes_other0.002 | 0.02 | 271 | X-RAY DIFFRACTION | r_mcbond_it1.358 | 1.237 | 514 | X-RAY DIFFRACTION | r_mcbond_other1.344 | 1.236 | 514 | X-RAY DIFFRACTION | r_mcangle_it2.087 | 1.857 | 642 | | | | | | | | | | | | | | |
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LS refinement shell | Resolution: 1.55→1.591 Å / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.232 | 68 | - |
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Rwork | 0.167 | 1190 | - |
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all | - | 1258 | - |
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obs | - | - | 100 % |
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