Table 2 Data collection and refinement statistics of malyl-CoA lyase of C. aurantiacus
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 | Â | Â | ||||||
a | b | c [Ã…] | 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 [Ã…] | 38.5 - 2.5 | 37.9 - 2.0 | ||||||
Number of observations | Â | Â | ||||||
  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 | Â | Â | ||||||
  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 | ||||||