3VJE

Crystal structure of the Y248A mutant of C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus in complex with zaragozic acid A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-05
Detector	RAYONIX MX225HE
Wavelength(s)	0.90000
Spacegroup name	P 31 2 1
Unit cell lengths	80.177, 80.177, 185.414
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.300 - 2.120
R-factor	0.20764
Rwork	0.205
R-free	0.25401
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zco
RMSD bond length	0.007
RMSD bond angle	1.396
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.200
High resolution limit [Å]	2.120	2.120
Rmerge	0.071	0.485
Number of reflections	39844
<I/σ(I)>	33.6	4.8
Completeness [%]	99.5	99.9
Redundancy	9	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	11-21% PEG 4000, 0.3-0.4M MgCl2, 0.1M Tris pH 8.5, 0.25mM zaragozic acid A, VAPOR DIFFUSION, HANGING DROP, temperature 298K