4QDA

Crystal structure of mutant Thioesterase PA1618 (E64A) from Pseudomonas aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-17
Detector	MAR CCD 165 mm
Wavelength(s)	0.98
Spacegroup name	C 2 2 21
Unit cell lengths	99.723, 202.605, 91.569
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.930 - 2.299
R-factor	0.2224
Rwork	0.220
R-free	0.27040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.103
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall
Low resolution limit [Å]	101.300
High resolution limit [Å]	2.299
Number of reflections	40635
Completeness [%]	97.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7		40% PEG200, 0.1 M Sodium Acetate Trihydrate, 8 mM beta-mercaptoethanol, pH 7.0, VAPOR DIFFUSION, HANGING DROP