Software | Name | Version | Classification |
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REFMAC | 5.8.0230refinementHKL-2000 | | data scalingMOLREP | | phasingPDB_EXTRACT | 3.25 | data extractionHKL-2000 | | data reduction | | | | | |
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Refinement | Method to determine structure : MOLECULAR REPLACEMENT Starting model: 4ysh Resolution: 2.41→29.6 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.906 / SU B: 11.038 / SU ML: 0.25 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.43 / ESU R Free: 0.312 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
| Rfactor![](img/lk-wikipe.gif) | Num. reflection | % reflection | Selection details |
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Rfree![](img/lk-wikipe.gif) | 0.2999 | 1740 | 5.1 % | RANDOM |
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Rwork![](img/lk-wikipe.gif) | 0.2232 | - | - | - |
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obs | 0.2268 | 32704 | 92.09 % | - |
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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 max: 162.43 Å2 / Biso mean: 61.32 Å2 / Biso min: 30 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.01 Å2 | 0 Å2 | -0 Å2 |
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2- | - | 0.01 Å2 | 0 Å2 |
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3- | - | - | -0.01 Å2 |
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Refinement step | Cycle: final / Resolution: 2.41→29.6 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 5666 | 0 | 106 | 32 | 5804 |
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Biso mean | - | - | 49.36 | 49.24 | - |
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Num. residues | - | - | - | - | 720 |
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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 | 0.014 | 5897 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.017 | 5309 | X-RAY DIFFRACTION | r_angle_refined_deg1.416 | 1.681 | 7999 | X-RAY DIFFRACTION | r_angle_other_deg0.853 | 1.646 | 12427 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.091 | 5 | 716 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg36.591 | 22.095 | 296 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg19.379 | 15 | 997 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.383 | 15 | 36 | X-RAY DIFFRACTION | r_chiral_restr0.064 | 0.2 | 770 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 6564 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 1094 | | | | | | | | | | | |
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LS refinement shell | Resolution: 2.41→2.424 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.485 | 90 | - |
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Rwork | 0.37 | 1644 | - |
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all | - | 1734 | - |
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obs | - | - | 63.63 % |
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