4QDB

Crystal structure of mutant Thioesterase PA1618 (Q49A) from Pseudomonas aeruginosa

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	100.959, 201.556, 90.924
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.640 - 2.023
R-factor	0.2041
Rwork	0.203
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.105
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]	47.640
High resolution limit [Å]	2.020
Number of reflections	60156
Completeness [%]	99.0

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