4EA0

Crystal structure of dehydrosqualene synthase (Crtm) from S. aureus complexed with diphosphate and quinuclidine BPH-651

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	2010-10-28
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 31 2 1
Unit cell lengths	80.324, 80.324, 180.822
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.460 - 2.120
R-factor	0.225
Rwork	0.222
R-free	0.27800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.692
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.120
Number of reflections	37084
Completeness [%]	94.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	298	0.75M POTASSIUM SODIUM TARTRATE, 1MM BPH-651 (LIGAND), 1MM DIPHOSPHATE, 2MM MgCl2, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K