Software | Name | Version | Classification |
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MAR345dtb | | data collectionMOLREP | | phasingREFMAC | 5.2.0019refinementDENZO | | data reductionSCALEPACK | | data scaling | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.45→15 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.948 / SU B: 1.655 / SU ML: 0.059 / Cross valid method: THROUGHOUT / ESU R: 0.078 / ESU R Free: 0.079 / Stereochemistry target values: MAXIMUM LIKELIHOOD
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.20517 | 174 | 1.9 % | RANDOM |
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Rwork | 0.17115 | - | - | - |
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all | 0.17181 | - | - | - |
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obs | 0.17181 | 9199 | 100 % | - |
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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: BABINET MODEL WITH MASK |
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Displacement parameters | Biso mean: 20.307 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.25 Å2 | -0.41 Å2 | -0.32 Å2 |
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2- | - | -0.47 Å2 | -0.74 Å2 |
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3- | - | - | 0.09 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.079 Å | - |
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Luzzati sigma a | - | 0.059 Å |
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Refinement step | Cycle: LAST / Resolution: 1.45→15 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 508 | 4 | 132 | 644 |
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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_d0.011 | 0.021 | 567 | X-RAY DIFFRACTION | r_angle_refined_deg2.022 | 3 | 870 | X-RAY DIFFRACTION | r_chiral_restr0.078 | 0.2 | 116 | X-RAY DIFFRACTION | r_gen_planes_refined0.011 | 0.02 | 252 | X-RAY DIFFRACTION | r_nbd_refined0.176 | 0.2 | 195 | X-RAY DIFFRACTION | r_nbtor_refined0.276 | 0.2 | 364 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.113 | 0.2 | 92 | X-RAY DIFFRACTION | r_metal_ion_refined0.169 | 0.2 | 3 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.148 | 0.2 | 47 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.13 | 0.2 | 18 | X-RAY DIFFRACTION | r_scbond_it2.479 | 7 | 827 | X-RAY DIFFRACTION | r_scangle_it3.098 | 9 | 870 | | | | | | | | | | | | |
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LS refinement shell | Resolution: 1.45→1.487 Å / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.331 | 13 | - |
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Rwork | 0.259 | 596 | - |
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obs | - | 596 | 100 % |
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