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Table 3 X-ray data collection and refinement statistics

From: Phylogenetics-based identification and characterization of a superior 2,3-butanediol dehydrogenase for Zymomonas mobilis expression

  WT SmBDH SmBDH Q247A SmBDH Q247A + V139Q
Data collection
 Space group P43212 P43212 P43212
 Unit cell (Å, °) a = b = 108.17, c = 82.88
α = β = γ = 90.00
a = b = 108.68, c = 82.95
α = β = γ = 90.0
a = b = 108.80, c = 83.11
α = β = γ = 90.0
 Wavelength (Å) 1.54178 1.54178 1.54178
 Temperature (K) 100 100 100
 Resolution (Å) 25.0–2.0 (2.1–2.0) 25.0–1.9 (2.0–1.9) 25.0–1.8 (1.9–1.8)
 Unique reflections 33,823 (4496) 39,724 (5531) 46,796 (6911)
 Rinta 0.138 (0.689) 0.109 (0.748) 0.093 (0.793)
 Average redundancy 11.4 (8.8) 17.3 (10.6) 17.0 (12.5)
 < I > / < σ(I) >  11.2 (2.0) 18.7 (2.6) 21.7 (1.9)
 Completeness (%) 100 (100) 100 (100) 100 (100)
Refinement
 R/Rfree 0.162 (0.214)/0.279 (0.378) 0.168 (0.340)/0.222 (0.347) 0.160 (0.210)/0.295 (0.342)
 Protein atoms 3736 3792 3766
 Water molecules 432 551 558
 Other atoms 141 151 70
 r.m.s.d. from ideal bond lengthb (Å) 0.010 0.009 0.010
 r.m.s.d. from ideal bond anglesb (°) 1.497 1.486 1.612
 Wilson B-factor 21.6 19.5 21.2
 Average B-factor for protein atoms (Å2) 25.2 25.0 24.0
 Average B-factor for water molecules (Å2) 33.0 32.6 33.1
Ramachandran plot statisticsc (%)
 Allowed 99.8 99.8 99.8
 Favored 96.9 97.2 97.3
 Number of outliers 1 1 1
  1. Statistics for the highest resolution bin are shown in parenthesis
  2. aRint = ∑hkl ∑i|Ii(hkl)—‹I(hkl)›|/ ∑hkl ∑i Ii(hkl), where Ii(hkl) is the intensity of an individual reflection and ‹I(hkl)› is the mean intensity of a group of equivalents; the sums are calculated over all reflections with more than one equivalent measured
  3. b[56]
  4. c[55]