7D9L

Crystal structure of E. coli Grx2: Enzyme inhibited state in complex with Zinc and glutathione sulfinic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.984
Spacegroup name	P 21 21 2
Unit cell lengths	46.095, 106.758, 42.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.319 - 1.610
R-factor	0.1329
Rwork	0.130
R-free	0.18230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kx4
RMSD bond length	0.016
RMSD bond angle	1.853
Data reduction software	XDS (Jan 31, 2020 (BUILT 20200131))
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.350	1.628
High resolution limit [Å]	1.600	1.600
Rmerge	0.191	1.207
Rmeas	0.208	1.320
Rpim	0.082	0.525
Number of reflections	28045	1401
<I/σ(I)>	11.7
Completeness [%]	99.3	99.4
Redundancy	6.3	6.2
CC(1/2)	0.995	0.555

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	25mg/ml in 25mM Tris pH 8.0, 150 mM NaCl, 20 mM GSH, 10 mM DHA 0.01M Zinc sulfate heptahydrate, 0.1M MES monohydrate pH6.5, 25%v/v Polyethylene glycol monomethyl ether 550, Protein and reservoir mixed in 1:1, 1:2 and 2:1 ratio, set up using MRC Swissci 3 well plates with drop size 150 nl.