3ACY

Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with BPH-702

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-05-13
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97315
Spacegroup name	P 32 2 1
Unit cell lengths	80.494, 80.494, 90.788
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.840
R-factor	0.16929
Rwork	0.167
R-free	0.21788
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zco
RMSD bond length	0.007
RMSD bond angle	1.514
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.910
High resolution limit [Å]	1.840	1.840
Rmerge	0.064	0.486
Number of reflections	29936
<I/σ(I)>	29.1	4.2
Completeness [%]	99.7	100
Redundancy	4.6	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.12-0.58M potassium sodium tartrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K