Table 1.

Data collection and refinement statistics for H5 HA in complex with Compound CBS1117.

StructureH5 HA in complex with CBS1117
PDB codes6VMZ
Data collection statistics
 X-ray source and detectorLS-CAT (ID-G) MAR CCD 300
 Wavelength (Å)0.979
 Temperature (K)100
 Resolution (Å)a2.20 (2.32–2.20)
 Number of reflections
  Observeda545,596 (81,318)
  Unique108,659 (16,617)
 Completeness (%)92.3 (88.7)
 Rmeas (%)8.8 (68.6)
 CC1/2 (%)99.8 (76.2)
 Average I/σ(I)a11.78 (2.29)
 Space groupP212121
 Unit cell (Å): a, b, c72.71, 126.08, 249.64
  (°): α, β, γ90.00, 90.00, 90.00
Refinement statistics
 Refinement programREFMAC5
 Rwork (%)20.79
 Rfree (%)25.17
 Resolution range (Å)124.8–2.2
 Protein molecules per a.u.6
Number of atoms:
 Protein (chain A, chain B, chain C, chain D, chain E, and chain F)(2548, 1412, 2566, 1412, 2556, and 1146)
 Water molecules435
 NAG Ligands112
 Compound CBS111760
RMSD from ideal:
 Bond length (Å)0.0087
 Bond angles (°)1.5056
Average B-factors (Å2)
 Protein (chain A, chain B, chain C, chain D, chain E, and chain F)(46.4, 63.0, 43.20, 68.6, 49.1, and 73.0)
 Water molecules45.2
 NAG Ligands93.0
 Compound CBS111793.4
Ramachandran plot (%):
 Most favored regions97
 Additionally allowed regions3
 Outlier regions0
  • a Parenthesis denote the highest resolution shells.