Software | Name | Version | Classification |
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REFMAC | 5.8.0403refinementXDS | | data reductionXSCALE | | data scalingMOLREP | | phasingautoPROC | | data processing | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.51→34.14 Å / Cor.coef. Fo:Fc: 0.975 / Cor.coef. Fo:Fc free: 0.963 / SU B: 8.944 / SU ML: 0.196 / Cross valid method: THROUGHOUT / ESU R: 1.085 / ESU R Free: 0.298 / Stereochemistry target values: MAXIMUM LIKELIHOOD
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.23238 | 91 | 4.2 % | RANDOM |
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Rwork | 0.17865 | - | - | - |
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obs | 0.1807 | 2064 | 91.47 % | - |
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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: 59.082 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.16 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -7.84 Å2 | 0 Å2 |
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3- | - | - | 6.68 Å2 |
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Refinement step | Cycle: 1 / Resolution: 2.51→34.14 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 486 | 4 | 3 | 493 |
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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_d0.007 | 0.011 | 545 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg2.344 | 1.786 | 836 | 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_restr0.084 | 0.2 | 94 | X-RAY DIFFRACTION | r_gen_planes_refined0.015 | 0.02 | 252 | 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_it7.704 | 6.058 | 545 | 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_refined12.355 | 86.69 | 966 | X-RAY DIFFRACTION | r_long_range_B_other | | | X-RAY DIFFRACTION | r_rigid_bond_restr | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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