3D7R

Crystal structure of a putative esterase from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2007-06-02
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97930
Spacegroup name	P 1
Unit cell lengths	41.888, 46.412, 91.688
Unit cell angles	80.82, 89.97, 69.51

Refinement procedure

Resolution	41.560 - 2.010
R-factor	0.16
Rwork	0.158
R-free	0.19200
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.260
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	REFMAC (refmac_5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.080
High resolution limit [Å]	2.010	4.330	2.010
Rmerge	0.061	0.054	0.093
Number of reflections	41127
<I/σ(I)>	22.9
Completeness [%]	97.5	99.1	91.1
Redundancy	3.9	3.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	12% PEG3350, 0.1M NaBr, 15mM Hexamine Cobalt(III) Chloride, cryo-protected using 30% DMSO, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K