Software | Name | Version | Classification |
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HKL-2000 | | data collectionPHASER | | phasingREFMAC | 5.6.0117refinementHKL-2000 | | data reductionHKL-2000 | | data scaling | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.55→16 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.963 / SU B: 2.292 / SU ML: 0.034 / Cross valid method: THROUGHOUT / ESU R: 0.052 / ESU R Free: 0.049 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.17405 | 5518 | 5 % | RANDOM |
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Rwork | 0.15611 | - | - | - |
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obs | 0.157 | 104766 | 99.88 % | - |
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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 mean: 15.916 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.07 Å2 | -0.03 Å2 | -0 Å2 |
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2- | - | -0.07 Å2 | -0 Å2 |
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3- | - | - | 0.1 Å2 |
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Refinement step | Cycle: LAST / Resolution: 1.55→16 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2581 | 0 | 211 | 280 | 3072 |
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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_d0.007 | 0.02 | 3066 | X-RAY DIFFRACTION | r_angle_refined_deg1.121 | 1.992 | 4136 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.992 | 5 | 369 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg29.696 | 24.296 | 142 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg11.433 | 15 | 454 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg14.185 | 15 | 15 | X-RAY DIFFRACTION | r_chiral_restr0.077 | 0.2 | 443 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.021 | 2321 | X-RAY DIFFRACTION | r_rigid_bond_restr1.627 | 3 | 3065 | X-RAY DIFFRACTION | r_sphericity_free21.378 | 5 | 77 | X-RAY DIFFRACTION | r_sphericity_bonded9.77 | 5 | 3223 | | | | | | | | | | | |
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LS refinement shell | Resolution: 1.55→1.59 Å / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.332 | 391 | - |
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Rwork | 0.32 | 7098 | - |
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obs | - | - | 99.77 % |
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