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Table 1 Data collection and processing statistics

From: Crystal structure of E. coli PRPP synthetase

Data Collection
 PDB ID 6ASV
 Beamline NE-CAT 24-ID-C
 Resolution range (Å)a 2.22–83.54 (2.22–2.26)
 Wavelength (Å) 0.97910
 Space Group C2221
 Unit Cell Dimensions
  a, b, c (Å) 104.8, 138.4, 137.4
  α, β, γ 90, 90, 90
 Measured reflections 233,926
 Unique reflections 49,727
 Mean I/σ 20.5 (1.8)
 Completeness (%) 99.3 (95.1)
 Redundancy 4.7 (4.4)
 Rmerge (%) 4.7 (42.3)
Data Refinement
 Resolution Range (Å) 2.22–50.0 (2.22–2.26)
 Total reflections 47,214
 Test set 2485
Rwork 17.89
Rfree 21.22
 No. of protein atoms 6895
 No. of phosphate atoms 32
 No. of water atoms 298
 RMSD from ideal
  Bonds (Å) 0.005
  Angles (°) 1.013
 Mean B factor (Å2) 52.15
 Ramachandran
  Favored (%) 96.04
  Outliers (%) 0.33
 Clashscoreb 2.66 (100)
  1. aNumbers in parentheses correspond to values for the highest resolution shell
  2. bValue calculated by MolProbity – value in parentheses corresponds to percentile (100% is best) when compared to a representative set of structures of comparable resolution [30]