3ADZ

Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with intermediate PSPP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-09-06
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 32 2 1
Unit cell lengths	80.685, 80.685, 90.794
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.890
R-factor	0.17071
Rwork	0.168
R-free	0.22236
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zco
RMSD bond length	0.007
RMSD bond angle	1.329
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	1.960
High resolution limit [Å]	1.890	1.890
Rmerge	0.031	0.323
Number of reflections	27821
<I/σ(I)>	49.4	5.2
Completeness [%]	99.9	100
Redundancy	7.3	7.5

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, 0.5 mM PSPP, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K