1XAI

CRYSTAL STRUCTURE OF STAPHLYOCOCCUS AUREUS 3-DEHYDROQUINATE SYNTHASE (DHQS) IN COMPLEX WITH ZN2+, NAD+ AND CARBAPHOSPHONATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	2002-08-01
Detector	CCD
Wavelength(s)	0.9333
Spacegroup name	P 43
Unit cell lengths	54.898, 54.898, 229.111
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.010 - 2.300
R-factor	0.211
Rwork	0.211
R-free	0.31200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xag
RMSD bond length	0.008
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.044	0.247
Number of reflections	29301
<I/σ(I)>	23.46	3.69
Completeness [%]	97.9	96.7
Redundancy	3.1	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	PEG3350, K2so4, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K