6TUM

Crystal structure of glutathione s-transferase PA1623 from Pseudomonas aeruginosa PACS2 complexed with tartrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 21 21 2
Unit cell lengths	87.240, 96.728, 50.967
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.620 - 1.480
R-factor	0.1617
Rwork	0.160
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eci
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.620	1.533
High resolution limit [Å]	1.480	1.480
Rmerge	0.077	1.490
Rmeas	0.088	1.720
Rpim	0.043	0.860
Number of reflections	72280	7043
<I/σ(I)>	13.86	0.99
Completeness [%]	99.5	98.15
Redundancy	4.1	3.9
CC(1/2)	0.999	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M BisTris pH 6.5, 0.1 M sodium potassium tartrate, 22 % PEG 3350