1SFJ

2.4A Crystal structure of Staphylococcus aureus type I 3-dehydroquinase, with 3-dehydroquinate bound

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	CCD
Collection date	2002-12-01
Detector	ADSC
Spacegroup name	P 41 21 2
Unit cell lengths	76.580, 76.580, 172.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.400
R-factor	0.19
Rwork	0.190
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qfe
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS (1.0)
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.053	0.539
Number of reflections	19857
<I/σ(I)>	16.6	2.4
Completeness [%]	94.8	99.5
Redundancy	3.9	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8	277	PEG 8000, TRIS, potassium chloride, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 8.00