Software | Name | Version | Classification |
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REFMAC | 5.8.0403refinementXDS | | data reductionXSCALE | | data scalingPHASER | | phasingautoPROC | | data processing | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.52→34.64 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.933 / SU B: 1.802 / SU ML: 0.064 / Cross valid method: THROUGHOUT / ESU R: 0.097 / ESU R Free: 0.094 / Stereochemistry target values: MAXIMUM LIKELIHOOD
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.26118 | 544 | 4.9 % | RANDOM |
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Rwork | 0.23768 | - | - | - |
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obs | 0.23885 | 10514 | 99.68 % | - |
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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: 33.592 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.71 Å2 | -0 Å2 | 0 Å2 |
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2- | - | 0.55 Å2 | -0 Å2 |
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3- | - | - | -2.26 Å2 |
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Refinement step | Cycle: 1 / Resolution: 1.52→34.64 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 486 | 14 | 69 | 569 |
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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_d0.004 | 0.011 | 557 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg2.132 | 1.825 | 861 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_3_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_4_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.072 | 0.2 | 94 | X-RAY DIFFRACTION | r_gen_planes_refined0.017 | 0.021 | 264 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined | | | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined | | | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined | | | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined | | | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_other | | | X-RAY DIFFRACTION | r_mcbond_it | | | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it | | | X-RAY DIFFRACTION | r_mcangle_other | | | X-RAY DIFFRACTION | r_scbond_it2.531 | 3.258 | 557 | X-RAY DIFFRACTION | r_scbond_other | | | X-RAY DIFFRACTION | r_scangle_it | | | X-RAY DIFFRACTION | r_scangle_other | | | X-RAY DIFFRACTION | r_long_range_B_refined5.712 | 44.38 | 990 | X-RAY DIFFRACTION | r_long_range_B_other | | | X-RAY DIFFRACTION | r_rigid_bond_restr | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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