5TS2

Crystal structure of a phosphopantetheine adenylyltransferase (CoaD, PPAT) from Pseudomonas aeruginosa bound to dephospho coenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	98.380, 101.350, 105.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.865 - 2.300
R-factor	0.1834
Rwork	0.180
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k9w
RMSD bond length	0.008
RMSD bond angle	1.014
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.865		2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.057	0.027	0.507
Number of reflections	46486
<I/σ(I)>	16.63	40.41	3.02
Completeness [%]	97.5	88.4	99
Redundancy	4.7
CC(1/2)	0.999	0.998	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	PsaeA.00960.a.B1 batch PS02167 at 18.6 against MCSG1 screen condition E9 0.2 M CaCl2, 20% PEG 3350 supplemented with 20% ethylene glycol, 2 mM MgCl, and 2 mM ATP in the cryo-protectant, crystal tracking ID 259488e9, unique puck ID sls7-3