4QD8

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-08-16
Detector	MAR scanner 300 mm plate
Wavelength(s)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	101.687, 202.005, 91.083
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.793 - 1.616
R-factor	0.2048
Rwork	0.204
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.214
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.793	1.700
High resolution limit [Å]	1.616	1.620
Number of reflections	118644
Completeness [%]	99.2	99.7

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