4QD9

Crystal structure of Thioesterase PA1618 from Pseudomonas aeruginosa in complex with benzoyl-dO-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-03-28
Detector	PSI PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	C 2 2 21
Unit cell lengths	103.026, 201.490, 91.744
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.529 - 1.767
R-factor	0.1871
Rwork	0.186
R-free	0.22410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.160
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall
Low resolution limit [Å]	37.530
High resolution limit [Å]	1.720
Number of reflections	98312
Completeness [%]	97.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5		45% PEG400, 0.1M Bis Tris, 10mM beta-mercaptoethanol, pH 6.5, VAPOR DIFFUSION, HANGING DROP