Software | Name | Version | Classification |
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MOSFLM | | data collectionAimless | | data scalingREFMAC | 5.8.0158refinementPDB_EXTRACT | 3.22 | data extractioniMOSFLM | | data reductionACORN | | phasing | | | | | | |
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Refinement | Resolution: 1.03→26.95 Å / Cor.coef. Fo:Fc: 0.979 / Cor.coef. Fo:Fc free: 0.973 / SU B: 0.532 / SU ML: 0.013 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.022 / ESU R Free: 0.023 Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.1299 | 1308 | 4.8 % | RANDOM |
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Rwork | 0.1064 | - | - | - |
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obs | 0.1076 | 26137 | 99.35 % | - |
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å |
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Displacement parameters | Biso max: 32.79 Å2 / Biso mean: 5.064 Å2 / Biso min: 2.04 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.16 Å2 | -0 Å2 | -0.18 Å2 |
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2- | - | 0.18 Å2 | 0 Å2 |
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3- | - | - | 0 Å2 |
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Refinement step | Cycle: final / Resolution: 1.03→26.95 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 522 | 0 | 6 | 189 | 717 |
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Biso mean | - | - | 5.33 | 11.01 | - |
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Num. residues | - | - | - | - | 81 |
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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_d0.016 | 0.019 | 629 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 510 | X-RAY DIFFRACTION | r_angle_refined_deg2.485 | 2.538 | 933 | X-RAY DIFFRACTION | r_angle_other_deg1.588 | 3 | 1284 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.574 | 5 | 90 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.86 | 15 | 10 | X-RAY DIFFRACTION | r_chiral_restr0.11 | 0.2 | 97 | X-RAY DIFFRACTION | r_gen_planes_refined0.012 | 0.03 | 697 | X-RAY DIFFRACTION | r_gen_planes_other0.002 | 0.02 | 31 | X-RAY DIFFRACTION | r_rigid_bond_restr1.849 | 3 | 1139 | X-RAY DIFFRACTION | r_sphericity_free11.156 | 5 | 70 | X-RAY DIFFRACTION | r_sphericity_bonded4.931 | 5 | 1204 | | | | | | | | | | | | |
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LS refinement shell | Resolution: 1.032→1.059 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.142 | 114 | - |
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Rwork | 0.098 | 1877 | - |
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all | - | 1991 | - |
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obs | - | - | 99.55 % |
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