4MK3

Crystal structure of a glutathione transferase family member from Cupriavidus metallidurans CH34, target EFI-507362, with bound glutathione sulfinic acid (gso2h)

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	2013-06-23
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 41 21 2
Unit cell lengths	70.611, 70.611, 89.553
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.724 - 1.501
R-factor	0.1571
Rwork	0.156
R-free	0.18440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tot
RMSD bond length	0.009
RMSD bond angle	1.295
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.079	0.051	0.633
Number of reflections	36929
<I/σ(I)>	12.1
Completeness [%]	100.0	99.3	100
Redundancy	14.1	12.7	14.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	protein (21.88 mg/mL in 10 mM HEPES, pH 7.5, 150 mM sodium chloride, 5% glycerol, 5 mM GSH), reservoir (0.1 M MES, pH 6.5, 0.1 M magnesium chloride, 30% PEG400), cryoprotection (reservoir + 20% diethylene glycol), VAPOR DIFFUSION, SITTING DROP, temperature 298K