Software | Name | Version | Classification |
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MAR345dtb | | data collectionPHASER | | phasingREFMAC | 5.2.0019refinementAUTOMAR | | data reductionSCALEPACK | | data scaling | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.67→13.74 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.95 / SU B: 2.983 / SU ML: 0.091 / Isotropic thermal model: ISOTROPIC / Cross valid method: THROUGHOUT / ESU R: 0.187 / ESU R Free: 0.139 / Stereochemistry target values: MAXIMUM LIKELIHOOD
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.22312 | 145 | 5.6 % | RANDOM |
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Rwork | 0.21689 | - | - | - |
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obs | 0.2173 | 2427 | 86.05 % | - |
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all | - | 2427 | - | - |
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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: MASK |
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Displacement parameters | Biso mean: 16.177 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.05 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.05 Å2 | 0 Å2 |
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3- | - | - | 0 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.224 Å |
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Refinement step | Cycle: LAST / Resolution: 1.67→13.74 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 249 | 2 | 39 | 290 |
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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 | 0.021 | 280 | X-RAY DIFFRACTION | r_angle_refined_deg2.247 | 3 | 434 | X-RAY DIFFRACTION | r_chiral_restr0.094 | 0.2 | 49 | X-RAY DIFFRACTION | r_gen_planes_refined0.011 | 0.02 | 125 | X-RAY DIFFRACTION | r_nbd_refined0.212 | 0.2 | 112 | X-RAY DIFFRACTION | r_nbtor_refined0.274 | 0.2 | 163 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.257 | 0.2 | 18 | X-RAY DIFFRACTION | r_metal_ion_refined0.4 | 0.2 | 3 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.167 | 0.2 | 20 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.214 | 0.2 | 3 | X-RAY DIFFRACTION | r_scbond_it1.925 | 3 | 309 | X-RAY DIFFRACTION | r_scangle_it2.583 | 4.5 | 431 | | | | | | | | | | | | |
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LS refinement shell | Resolution: 1.673→1.716 Å / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.245 | 12 | - |
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Rwork | 0.32 | 183 | - |
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obs | - | 12 | 94.2 % |
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