Software | Name | Version | Classification |
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CrystalClear | | data collectionMOLREP | | phasingREFMAC | 5.5.0109refinementXDS | | data reductionXDS | | data scaling | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.6→15 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.89 / SU B: 10.69 / SU ML: 0.225 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.44 / ESU R Free: 0.286 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.24912 | 965 | 5 % | RANDOM |
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Rwork | 0.19057 | - | - | - |
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all | 0.19364 | 17765 | - | - |
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obs | 0.19364 | 17765 | 94.8 % | - |
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK |
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Displacement parameters | Biso mean: 50.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.21 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.21 Å2 | 0 Å2 |
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3- | - | - | 2.42 Å2 |
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Refinement step | Cycle: LAST / Resolution: 2.6→15 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 3208 | 0 | 0 | 130 | 3338 |
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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_d0.009 | 0.022 | 3286 | X-RAY DIFFRACTION | r_angle_refined_deg1.304 | 1.954 | 4475 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.566 | 5 | 422 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg37.638 | 24.331 | 127 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.488 | 15 | 513 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg11.648 | 15 | 12 | X-RAY DIFFRACTION | r_chiral_restr0.085 | 0.2 | 507 | X-RAY DIFFRACTION | r_gen_planes_refined0 | 0.021 | 2476 | X-RAY DIFFRACTION | r_mcbond_it2.76 | 2 | 2111 | X-RAY DIFFRACTION | r_mcangle_it5.318 | 4 | 3409 | X-RAY DIFFRACTION | r_scbond_it44.528 | 88 | 1175 | X-RAY DIFFRACTION | r_scangle_it39.058 | 88 | 1066 | | | | | | | | | | | | |
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LS refinement shell | Resolution: 2.606→2.671 Å / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.372 | 60 | - |
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Rwork | 0.314 | 1272 | - |
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obs | - | - | 98.4 % |
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