4KH7

Crystal structure of a glutathione transferase family member from salmonella enterica ty2, target efi-507262, with bound glutathione

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	2013-04-17
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	53.078, 72.692, 82.896
Unit cell angles	90.00, 96.15, 90.00

Refinement procedure

Resolution	36.346 - 1.500
R-factor	0.1714
Rwork	0.171
R-free	0.18730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4iel
RMSD bond length	0.010
RMSD bond angle	1.248
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	AMoRE
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.418	72.692	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge	0.054	0.020	0.650
Total number of observations		10874	53532
Number of reflections	99706
<I/σ(I)>	14.2	31.7	1.2
Completeness [%]	99.5	94.5	100
Redundancy	3.7	3.5	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	Protein (10 mM Hepes pH 7.5, 150 mM NaCl, 5% glycerol, 5 mM GSH), Reservoir (0.1 M Bis-Tris Propane pH 7, 1.2 M Potassium Sodium Tartrate Tetrahydrate), Cryoprotection (reservoir + 20% glycerol), vapor diffusion, sitting drop, temperature 298K