4NAT

Inhibitors of 4-Phosphopanthetheine Adenylyltransferase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Spacegroup name	C 2 2 21
Unit cell lengths	76.157, 127.283, 126.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.900 - 1.720
R-factor	0.22966
Rwork	0.227
R-free	0.27740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	2.442
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.920	1.769
High resolution limit [Å]	1.720	1.720
Number of reflections	55684
Completeness [%]	89.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	14 to 19% polyethylene glycol 3350 (PEG 3350), 200 mM ammonium sulfate, 0.1M Propionic acid Cacodylate Bis-tris propane buffer, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K