2HK3

Crystal structure of mevalonate diphosphate decarboxylase from Staphylococcus aureus (orthorhombic form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	2004-11-13
Detector	ADSC QUANTUM 4
Wavelength(s)	0.931
Spacegroup name	P 21 21 21
Unit cell lengths	53.021, 126.036, 135.681
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.770 - 2.300
R-factor	0.198
Rwork	0.198
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hk2
RMSD bond length	0.018
RMSD bond angle	1.747
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.770	41.780	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.111	0.086	0.244
Total number of observations		9296	47437
Number of reflections	41319
<I/σ(I)>	5	4.8	3
Completeness [%]	100.0	99.5	100
Redundancy	7.8	6.3	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.1M Tris, 1.8M sodium malonate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K