Table 3 Data collection and refinement statistics of malyl-CoA lyase of R. sphaeroides
PDB ID | 4L9Y | 4L9Z | ||||||
|---|---|---|---|---|---|---|---|---|
Ligands | propionyl-CoA, glyoxylate, Mg 2+, Cl - | CoA, oxalate, Mg 2+ | ||||||
Space group (No.) | P 1 2 11 (4) | P 6 1(169) | ||||||
Conformations | open and closed subunits | all subunits closed | ||||||
Unit cell dimensions | Â | Â | ||||||
a | b | c [Ã…] | 80.2 | 144.0 | 94.2 | 221.5 | 221.5 | 96.3 |
α | β | γ [°] | 90.0 | 112.8 | 90.0 | 90.0 | 90.0 | 120.0 |
Resolution [Ã…] | 38.8 - 2.1 | 38.5 - 2.0 | ||||||
Number of observations | Â | Â | ||||||
  total | 428,450 | 1,116,278 | ||||||
  unique | 113,853 | 175,339 | ||||||
  redundancy | 3.8 | 6.4 | ||||||
Complete (last shell) [%] | 99.6 (98.2) | 98.3 (99.0) | ||||||
I/σ(I) (last shell) | 15.8 (3.2) | 11.7 (2.6) | ||||||
R merge (last shell) | 0.066 (0.448) | 0.158 (0.744) | ||||||
Refinement | Â | Â | ||||||
  R work | 0.177 | 0.170 | ||||||
  R free | 0.207 | 0.194 | ||||||
  RMSD bond lengths [Å] | 0.003 | 0.006 | ||||||
  RMSD bond angles [°] | 0.746 | 0.881 | ||||||
  mean B-factor (ligands) [Å2] | 23.6 (32.2) | 16.1 (25.7) | ||||||
  Ramachandran |  |  | ||||||
   favored [%] | 97.61 | 97.97 | ||||||
   allowed [%] | 2.27 | 2.03 | ||||||
   outliers [%] | 0.12 | 0.00 | ||||||