Table I. Crystallographic data for SbCAD4
ParameterSbCAD4 (PDB No. 5VKT)
Data collectiona
 Space groupP21
 Cell dimensions
  a, b, c (Å)55.597, 74.280, 97.288
  α, β, γ (°)90.000, 96.741, 90.000
 Resolution (Å)45.68–1.83 (1.85–1.83)
 Wavelength (Å)1.00
 Asymmetric unit2
 Total reflections128,308 (1,794)
 Completeness (%)97.4 (73.5)
 I/σI9.2 (3.5)
 CC1/2b0.994 (0.555)
 Redundancy1.8
 Rmeasc0.146 (0.809)
 Rpim0.077 (0.514)
Refinement
 Resolution (Å)45.68–1.83 (1.85–1.83)
 Unique reflections67,962 (1,256)
 Rwork/Rfreed0.1633/0.1871 (0.2718/0.3052)
 B factors (Å2)
  All atoms22.40
  Solvent33.5
 Root mean square deviations
  Bonds (Å)0.003
  Angles (°)0.568
 Ramachandrans (%)
  Favored96.61
  Outliers0.14
 No. of atoms
  Protein and ligand10,513
  Water884
  • a Numbers in parentheses refer to the highest resolution shell.

  • b CC1/2 is the correlation between two data sets each based on half of the data, as defined by Karplus and Diederichs (2012).

  • c Rmeas is the multiplicity-weighted merging R factor.

  • d Rfree was calculated as for Rcryst using 5% of the data that was excluded from refinement.