2ZY1

Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with bisphosphonate BPH-830

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	2008-06-07
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	P 32 2 1
Unit cell lengths	80.590, 80.590, 90.020
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.780
Rwork	0.182
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zco
RMSD bond length	0.015
RMSD bond angle	1.600
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	1.840
High resolution limit [Å]	1.780	1.780
Rmerge	0.260	0.331
Number of reflections	32804
<I/σ(I)>	51.7	4.6
Completeness [%]	99.7	100
Redundancy	6.3	6.2

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