2ZCQ

Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with bisphosphonate BPH-652

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	2007-09-19
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 32 2 1
Unit cell lengths	80.440, 80.440, 90.040
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.380
Rwork	0.223
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zco
RMSD bond length	0.013
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	2.470
High resolution limit [Å]	2.380	2.380
Rmerge	0.050	0.513
Number of reflections	13919
<I/σ(I)>	50.1	5.1
Completeness [%]	99.5	100
Redundancy	11.9	12.4

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-652, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K