Table 1 Crystallographic data and refinement statistics.
From: The self-inhibitory nature of metabolic networks and its alleviation through compartmentalization
Ligand | NADH+oxaloacetate | Malonate |
|---|---|---|
Space group | P21 | P21 |
Cell dimensions | ||
a, b, c (Å) | 72.373, 138.763, 74.567 | 70.806, 76.952,118.858 |
α, β, γ (o) | 90, 110.12, 90 | 90, 96.48, 90.0 |
Resolution (Å) | 1.87 | 1.58 |
Rmerge, % | 10.3 (75.1) | 6.9 (100.2) |
Total number of observations | 741,462 (42,498) | 318,978 (18,851) |
Unique reflections | 112,079 (7,366) | 155,035 (9,932) |
Completeness, (outer shell)% | 98.9 (87.7) | 89.7 (78.5) |
I/σI (outer shell) | 14.00 (2.70) | 8.00 (0.80) |
<I> half-set correlation | 99.7 (56.9) | 99.7 (33.4) |
Reflections used for refinement | 112,037 | 147,320 |
Geometry: Ramachandran favoured, allowed, outliers, % | 98.18, 1.82, 0.0 | 98.18, 1.82, 0.0 |
Rms deviation from ideal values for bond lengths (Å) and bond angles (o) | 0.012/1.227 | 0.018/1.734 |
Number of non-hydrogen atoms in refinement | 11,166 | 11,632 |
Refinement (R/Rfree 5% reflections in test set), % | 17.00/19.90 | 17.40/20.30 |
