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Table 2 Data collection and refinement statistics

From: Molecular details of ligand selectivity determinants in a promiscuous β-glucan periplasmic binding protein

  LR2 LR5
Data collection   
   Space group P 212121 P 212121
   Cell parameters (Å)     a=56.6 b=89.6 c=108.2 a=56.9 b=89.8 c=108.3
   Resolution range (Å) 50.0-2.05 50.0-2.07
   Unique reflections 34613 33022
   Redundancya 3.4 (3.2) 4.3 (4.2)
   Mean I/σa 15.4 (2.5) 16.6 (3.5)
   Completeness (%)a 98.1 (98.3) 95.9 (98.5)
    R merge (%)a 6.2 (48.8) 5.2 (49.4)
Refinement   
   Num. of reflections (working /test set) 32549/2000 30944/1996
    R work/R free (%) 18.4/20.3 18.8/22.1
   Non-hydrogen atoms in refinement   
   Protein 4831 4833
   Water 293 237
   Metal Ion 1 1
   Carbohydrate 23 56
r. m. s. d. b from ideal   
   Bond lengths (Å) 0.007 0.005
   Bond angles (°) 1.7 1.1
B- factors 2 )   
   Protein 33.5 38.7
   Ligand 26.2 40.9
   Metal Ion 28.6 29.0
   Solvent 35.8 40.7
Ramachandran   
   Ramachandran favored (%) 96.0 95.9
   Ramachandran allowed (%) 99.5 99.3
  1. aNumber in parentheses represent values in the highest resolution shell.
  2. br.m.s.d. indicates root mean square deviation.