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. 2022 May 11;50(9):5191–5207. doi: 10.1093/nar/gkac334

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