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Table 2 Data collection and refinement statistics of malyl-CoA lyase of C. aurantiacus

From: The crystal structures of the tri-functional Chloroflexus aurantiacus and bi-functional Rhodobacter sphaeroides malyl-CoA lyases and comparison with CitE-like superfamily enzymes and malate synthases

PDB ID 4L7Z 4L80
Ligands Tris propionyl-CoA, oxalate, Mg 2+, Tris
Space group (No.) P 2 2 12 1(18) P 4 3(78)
Conformation all subunits open all subunits closed
Unit cell dimensions   
a b c [Å] 96.6 157.8 168.11 102.2 102.2 204.2
α β γ [°] 90.0 90.0 90.0 90.0 90.0 90.0
Resolution [Å] 38.5 - 2.5 37.9 - 2.0
Number of observations   
  total 578,015 704,447
  unique 88,943 138,647
  redundancy 6.5 5.1
Complete (last shell) [%] 99.6 (97.3) 99.8 (99.2)
I/σ(I) (last shell) 10.9 (2.4) 15.1 (2.8)
R merge (last shell) 0.155 (0.685) 0.106 (0.637)
Refinement   
  R work 0.190 0.172
  R free 0.236 0.201
  RMSD bond lengths [Å] 0.002 0.006
  RMSD bond angles [°] 0.597 0.910
  mean B-factor (ligands) [Å2] 21.7 (13.6) 28.3 (35.8)
  Ramachandran   
   favored [%] 97.44 96.51
   allowed [%] 2.56 3.39
   outliers [%] 0.00 0.10