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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]