3D3U

Crystal structure of 4-hydroxybutyrate CoA-transferase (abfT-2) from Porphyromonas gingivalis. Northeast Structural Genomics Consortium target PgR26

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-30
Detector	MAR CCD 165 mm
Wavelength(s)	0.97900
Spacegroup name	P 21 21 21
Unit cell lengths	54.684, 87.279, 93.504
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.350 - 2.800
R-factor	0.20172
Rwork	0.199
R-free	0.25967
Structure solution method	SAD
RMSD bond length	0.033
RMSD bond angle	2.806
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SnB
Refinement software	REFMAC (5.2.0003)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.350	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.112	0.354
Number of reflections	21251
<I/σ(I)>	12.43	2.25
Completeness [%]	99.8	100
Redundancy	3.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	Protein solution: 20 mM Tris-HCl pH 7.5, 100 mM NaCl, 5 mM Acetyl-CoA. Reservoir solution: 200 mM Ammonium citrate pH 5.0, 20% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 292K