Table 1.
Crystallographic data collection and refinement statistics
BrxR Native | |
---|---|
PDB ID code | 7QFZ |
Number of crystals | 1 |
Beamline | Diamond I04 |
Wavelength, Å | 0.9795 |
Resolution range, Å | 82.35–2.15 (2.15–2.19) |
Space group | P 41 22 |
Unit cell | |
a b c (Å) | 131.13 131.13 358.369 |
α β γ (°) | 90.000 90.000 90.000 |
Total reflections | 324,782 |
Unique reflections | 169,928 |
Multiplicity | 1.9 |
Completeness (%) | 100 |
Mean I/sigma(I) | 9.5 |
R merge | 0.04 |
R meas | 0.057 |
CC1/2 | 0.998 |
R work | 0.216 |
R free | 0.241 |
No. of non-hydrogen | |
atoms | 19,401 |
Macromolecules | 80 |
Ligands | 16 |
Solvent | 884 |
Protein Residues | 2,276 |
RMSD (bonds, Å) | 0.008 |
RMSD (angles, °) | 1.16 |
Ramachandran favoured (%) | 96.85 |
Ramachandran allowed (%) | 3.15 |
Ramachandran outliers (%) | 0 |
Average B-factor | 59 |
Macromolecules | 60.05 |
Ligands | 63.06 |
Solvent | 53.13 |