2ZCS

Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with bisphosphonate BPH-700

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	80.570, 80.570, 90.740
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.030
Rwork	0.198
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zco
RMSD bond length	0.014
RMSD bond angle	1.500
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	2.100
High resolution limit [Å]	2.030	2.030
Rmerge	0.032	0.295
Number of reflections	22419
<I/σ(I)>	41.7	5.8
Completeness [%]	99.7	100
Redundancy	5	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.12-0.58M potassium sodium tartrate, 0.05mM BPH-700, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K