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Table 1 Data collection and refinement statistics

From: Crystal structure and DNA binding activity of a PadR family transcription regulator from hypervirulent Clostridium difficile R20291

Data collection statistics (SSRL BL14-1)
 Wavelength (Å) 1.2
 Space group P 41 21 2
 Unit cell dimensions  
   a, b, c (Å) 92.4, 92.4, 40.4
  α, β, γ (°) 90
 Resolution (Å) 34.4 – 1.9 (2.0 – 1.9)a
R merge b 0.019 (0.38)
I/σ[I] 20.3 (2.2)
 Completeness (%) 99 (95)
 Redundancy 2.0 (2.0)
 Wilson B (Å) 33.1
Refinement statistics
 Resolution range (Å) 34.4 – 1.9 (2.0 – 1.9)
 No. of reflections  
  Total 28484 (2641)
  Unique 14302 (1332)
R work c (%) 0.21 (0.29)
R free d (%) 0.23 (0.34)
 No. of atoms
  Total (non-H) 842
  Water molecules 34
 Mean overall B factors
  Protein 49.3
  Solvent 43.3
 RMSDs
  Bond length (Å) 0.008
  Bond angles (°) 1.03
 Ramachandran plot
  % most favored residues 96
  % outliers 0
PDB code 5DYM
  1. aStatistics for data in the highest resolution shell are given in parentheses
  2. b R merge  = (ΣI obs - I avg)/ΣI avg
  3. c R work  = (ΣF obs - F calc)/ΣF obs
  4. d R free was calculated using the test set obtained by randomly selecting 10 % of the data