4ROT

Crystal structure of esterase A from Streptococcus pyogenes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2005-09-24
Detector	ADSC QUANTUM 210
Wavelength(s)	0.93937
Spacegroup name	I 4 2 2
Unit cell lengths	103.980, 103.980, 133.631
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.890 - 1.800
R-factor	0.15941
Rwork	0.158
R-free	0.19319
Structure solution method	MAD
RMSD bond length	0.023
RMSD bond angle	2.107
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.081	0.496
Number of reflections	37068
<I/σ(I)>	10.4
Completeness [%]	99.8	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M HEPES, 20% PEG4000, 10% 2-propanol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M HEPES, 20% PEG4000, 10% 2-propanol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M HEPES, 20% PEG4000, 10% 2-propanol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K