3BSY

PglD from Campylobacter jejuni, NCTC 11168, in complex with acetyl coenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	110
Detector technology	CCD
Collection date	2007-03-30
Detector	ADSC
Wavelength(s)	0.97860
Spacegroup name	P 21 21 21
Unit cell lengths	55.871, 91.862, 125.195
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.630 - 1.800
R-factor	0.186
Rwork	0.184
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Citrate-bound model with citrate removed (3BSW)
RMSD bond length	0.010
RMSD bond angle	1.620
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.063	0.361
Number of reflections	60024
<I/σ(I)>	9.7	32
Completeness [%]	100.0	99.9
Redundancy	8	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	1.3 M ammonium sulfate, 100 mM cacodylate, pH 6.5 in the resevior; protein solution containing 20 mM HEPES, 150 mM NaCl, pH 7.1, protein concentration of 10 mg/mL, acetyl coenzyme A at 5 mM; drop made by mixing 1.5 uL of protein and resevoir solutions, VAPOR DIFFUSION, SITTING DROP, temperature 277K