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Table 1 Data collection and structure refinement statistics

From: The crystal structure of alanine racemase from Streptococcus pneumoniae, a target for structure-based drug design

Data collection
   Unit cell parameters    a = 119.97 Å, b = 119.97 Å, c = 118.10 Å
     α = 90°, β = 90°, γ = 120°
   Space group    P3121
   λ (Å)    1.5418
   Mosaicity    0.48
   Observations    475265
   Unique reflections    66748
   R-mergea(%)    8.3 (68.2)
   Completeness (%)    99.6 (95.4)
   <I/σ>    21.3 (1.7)
Refinement statistics
   Resolution (Å)    23.03 - 2.00 (2.05 - 2.00)
   Reflections    63336 (4412)
   Total atoms    6161
   R-factorb (%)    16.8 (32.2)
   Rfree (%)    20.0 (35.5)
   Average B-factors (Å2)  
Wilson B-factor    33.2
All atoms    42.7
Main chain atoms    41.8
Side chain atoms and waters    43.6
Waters    44.5
   R.m.s. deviations  
Bond lengths (Å)    0.015
Bond angles (deg)    1.45
   No. of residues    734, 100%
   No. of protein atoms    5615
   No. of PLP atoms    30
   No. of benzoic acid atoms No. of water molecules    9 507
Residues in the Ramachandran plot  
   Most favored regions    588, 92.7%
   Additionally allowed regions    44, 6.9%
   Generously allowed regions    2, 0.3%
   Disallowed regions    0, 0%
  1. aR-merge = Σ|Iobs-Iavg|/Σ|Iavg|
  2. b R-factor = Σ|Fobs-Fcalc|/Σ|Fobs|
  3. Values in parenthesis are for the highest resolution shell.