TABLE 1.

Crystallographic data and refinement statistics

Parameter	Value
PPAT:CoA data collection
Resolution [Å]	1.78
Total data	815,367
Unique data	39,181
Overall completeness	0.99
Completeness (1.84-1.78 Å)	0.907
F2 > 3σ(F2) [%]	0.76
Rmergea (overall)	0.036
Rmerge (1.84-1.78 Å)	0.257
Avg F2/σ(F2)	41.5
Crystallographic refinement
No. of reflections	39,134
Final model parameters
No. of amino acid residues	315
No. of protein atoms	2,481
No. of solvent molecules	286
No. of substrate (sulfate) molecules	2 (4)
Resolution range [Å]	20-1.78
R factorb overall	0.218
R factor (1.89-1.78 Å)	0.302
Rfreec overall	0.241
Rfree (1.89-1.78 Å)	0.323
Avg main chain B factor [Å2]	21.6
Avg side chain B factor [Å2]	22.9
Avg water molecule B factor [Å2]	35.7
Avg ligand B factor (subunits A and B) [Å2]	42.2, 54.2
rms deviations from ideal geometry
Covalent bond lengths [Å]	0.008
Bond angles [°]	1.2

^a.

^b.

^cThe free R factor is a cross-validation residual calculated by using 5% of the native data, which were randomly chosen and excluded from the refinement.