Software | Name | Version | Classification |
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MAR345dtb | | data collectionAMoRE | | phasingREFMAC | 5.2.0019refinementAUTOMAR | | data reductionSCALEPACK | | data scaling | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ID 1JUC Resolution: 2.51→28.44 Å / Cor.coef. Fo:Fc: 0.93 / Cor.coef. Fo:Fc free: 0.935 / SU B: 10.977 / SU ML: 0.22 / Isotropic thermal model: ISOTROPIC / Cross valid method: THROUGHOUT / ESU R: 1.671 / ESU R Free: 0.327 / Stereochemistry target values: MAXIMUM LIKELIHOOD
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.25408 | 104 | 5.6 % | RANDOM |
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Rwork | 0.23971 | - | - | - |
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all | 0.24057 | 1864 | - | - |
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obs | 0.24057 | 1760 | 92.78 % | - |
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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: 33.891 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.29 Å2 | 0 Å2 | 0.01 Å2 |
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2- | - | 1.65 Å2 | 0 Å2 |
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3- | - | - | -0.35 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.472 Å |
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Refinement step | Cycle: LAST / Resolution: 2.51→28.44 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 404 | 0 | 19 | 423 |
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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_d0.015 | 0.021 | 452 | X-RAY DIFFRACTION | r_angle_refined_deg2.828 | 3 | 694 | X-RAY DIFFRACTION | r_chiral_restr0.105 | 0.2 | 78 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 210 | X-RAY DIFFRACTION | r_nbd_refined0.268 | 0.2 | 107 | X-RAY DIFFRACTION | r_nbtor_refined0.348 | 0.2 | 270 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.23 | 0.2 | 14 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.179 | 0.2 | 27 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.125 | 0.2 | 8 | X-RAY DIFFRACTION | r_scbond_it2.479 | 3 | 666 | X-RAY DIFFRACTION | r_scangle_it2.527 | 4.5 | 694 | | | | | | | | | | | |
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LS refinement shell | Resolution: 2.506→2.57 Å / Rfactor Rfree error: 0.327 / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.803 | 5 | - |
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Rwork | 0.46 | 110 | - |
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obs | - | 110 | 88.46 % |
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