3ESH

Crystal structure of a probable metal-dependent hydrolase from Staphylococcus aureus. Northeast Structural Genomics target ZR314

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-25
Detector	ADSC QUANTUM 210
Wavelength(s)	0.979
Spacegroup name	P 42 21 2
Unit cell lengths	113.110, 113.110, 155.807
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.770 - 2.500
R-factor	0.228
Rwork	0.228
R-free	0.27400
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.400
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.500
High resolution limit [Å]	2.500	2.390
Rmerge	0.085	0.292
Number of reflections	85257
<I/σ(I)>	11.7	11.2
Completeness [%]	100.0	100
Redundancy	5.3	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	293	0.17% 2,6-Naphthalenedisulfonic acid 0.17% 2,7-Naphthalenedisulfonic acid 0.17% Anthraquinone-2,6-disulfonic acid 25 mM HEPES sodium pH 6.8 6.25% PEG 3350 , VAPOR DIFFUSION, SITTING DROP, temperature 293K