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. 2017 Jul 10;8:16018. doi: 10.1038/ncomms16018

Table 1. Crystallographic data and refinement statistics.

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