Software | Name | Version | Classification |
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REFMAC | 5.8.0258refinementPDB_EXTRACT | 3.27 | data extractionXDS | | data reductionSCALA | | data scalingMOLREP | | phasing | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1TVQ Resolution: 1.4→32.55 Å / Cor.coef. Fo:Fc: 0.976 / Cor.coef. Fo:Fc free: 0.959 / SU B: 2.948 / SU ML: 0.052 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.056 / ESU R Free: 0.059 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: U VALUES : REFINED INDIVIDUALLY
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.2065 | 1657 | 5 % | RANDOM |
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Rwork | 0.158 | - | - | - |
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obs | 0.1604 | 31165 | 99.17 % | - |
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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: 292.04 Å2 / Biso mean: 30.033 Å2 / Biso min: 13.87 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.57 Å2 | -0 Å2 | 0 Å2 |
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2- | - | -0.26 Å2 | -0 Å2 |
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3- | - | - | -0.31 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.2001 Å |
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Refinement step | Cycle: final / Resolution: 1.4→32.55 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 978 | 0 | 0 | 213 | 1191 |
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Biso mean | - | - | - | 43.59 | - |
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Num. residues | - | - | - | - | 126 |
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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_d0.023 | 0.012 | 1073 | X-RAY DIFFRACTION | r_angle_refined_deg2.619 | 1.658 | 1464 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.456 | 5 | 146 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg38.069 | 22.909 | 55 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.112 | 15 | 209 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.728 | 15 | 7 | X-RAY DIFFRACTION | r_chiral_restr0.164 | 0.2 | 152 | X-RAY DIFFRACTION | r_gen_planes_refined0.024 | 0.02 | 814 | X-RAY DIFFRACTION | r_rigid_bond_restr16.233 | 3 | 925 | | | | | | | | | |
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LS refinement shell | Resolution: 1.4→1.436 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.247 | 111 | - |
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Rwork | 0.247 | 2238 | - |
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all | - | 2349 | - |
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obs | - | - | 98.12 % |
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