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Table 3 Summary of diffraction data and structure refinement statistics

From: Emodin targets the β-hydroxyacyl-acyl carrier protein dehydratase from Helicobacter pylori: enzymatic inhibition assay with crystal structural and thermodynamic characterization

  HpFabZ-Emodin
Data collection  
Space group P212121
Cell dimensions  
   a, b, c(Å) 74.2036, 100.3975, 186.4314
   α, β, γ (°) 90.00, 90.00, 90.00
Wavelength (Å) 1.5418
Resolution (Å)1 20-2.30 (2.42-2.30)
   Rmerge (%) 12.4 (55.5)
II 18.8 (2.6)
Completeness (%) 99.6 (98.3)
Redundancy 8.9 (6.1)
Refinement  
Resolution (Å) 20-2.30 (2.42-2.30)
No. reflections 54135
Rwork/Rfree 0.199/0.233
No. atoms  
   Protein 7274
   Ligand/ion 69
   Compound 40
   Water 468
B-factors  
   Protein 24.081
   Ligand/ion 38.819
   Water 29.006
   Compound 42.133
R.m.s deviations  
   Bond lengths (Å) 0.008
   Bond angles (°) 1.4
  1. 1Numbers in parentheses represent statistics in highest resolution shell