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. Author manuscript; available in PMC: 2011 May 4.
Published in final edited form as: Biochemistry. 2010 May 4;49(17):3766–3773. doi: 10.1021/bi100232q

Table 1.

Data Collection and Refinement Statistics

Data Collection Doripenem
Δ1-isomerζ
Ertapenem
Δ2-isomer
Ertapenem
Δ1-isomer
Resolution (Å) 50.0-2.2
(2.32-2.20)
50.0-1.30
(1.33-1.30)
50.0-2.0
(2.07-2.00)
Completeness 100% (100%) 100.0% (100%) 99.5 (99.9)
Redundancy 7.6 (7.4) 7.5 (5.7) 4.4 (4.4)
I/sigma(I) 3.8 (1.6) 21.4 (1.8) 9.8 (4.0)
Rmerge 0.077 (0.47) 0.057 (0.757) 0.158 (0.373)
Space Group P212121 P212121 P212121
Unit cell (Å) a =49.989
b =68.068
c =75.792
α = β = γ = 90.0°
a = 49.66
b = 67.92
c = 75.55
α = β = γ = 90.0°
a =49.934
b =67.830
c =75.201
α = β = γ = 90.0°
Reflections 13,695 (1,943) 60,263 (4,388) 17,920 (1,762)
Refinement Statistics
Rwork 0.161 (0.176) 0.147 (0.265) 0.175 (0.191)
Rfree 0.205 (0.237) 0.176 (0.278) 0.222 (0.281)
Average B-factors (Å2)
  Protein 6.97 10.49 6.09
  Adduct 27.32 18.64 15.50
  Solvent 17.51 32.64 14.36
  PO4 12.89 14.40 10.53
RMS deviations
  bonds (Å) 0.010 0.010 0.012
  angles (°) 1.204 1.428 1.386
Ramachandra Favored= 97.7%
outliers= 0.0%
Favored= 97.7%
outliers= 0.0%
Favored= 98.1%
outliers= 0.0%
PDB accession code 3IQA 3M6B 3M6H

Values in parentheses are for the highest resolution bin.

ζ

This data processed using Mosflm

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