4F3R

Structure of phosphopantetheine adenylyltransferase (CBU_0288) from Coxiella burnetii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-23
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 3 2 1
Unit cell lengths	103.965, 103.965, 89.862
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.020 - 2.250
R-factor	0.2113
Rwork	0.210
R-free	0.23643
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.146
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.092	0.820
Number of reflections	27253
<I/σ(I)>	43.6	4.2
Completeness [%]	100.0	100
Redundancy	21.5	21.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	0.1 M Tri-sodium citrate, 20% w/v PEG 3000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K