7DKP

Crystal structure of E. coli Grx2 in complex with GSH at 1.45 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-16
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.968
Spacegroup name	P 1 21 1
Unit cell lengths	49.840, 169.451, 49.842
Unit cell angles	90.00, 93.51, 90.00

Refinement procedure

Resolution	42.893 - 1.450
R-factor	0.1394
Rwork	0.138
R-free	0.16040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kx4
RMSD bond length	0.016
RMSD bond angle	1.881
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]	42.940	1.476
High resolution limit [Å]	1.449	1.449
Rmerge	0.099	0.635
Rmeas	0.113	0.726
Rpim	0.055	0.349
Number of reflections	137631	6882
<I/σ(I)>	8.7
Completeness [%]	94.7	89.2
Redundancy	4.2	4.2
CC(1/2)	0.997	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293.15	Protein solution: 25mg/ml in 25mM Tris pH 8.0, 150 mM NaCl, 20 mM GSH, 10 mM DHA Reservoir condition: 0.2M Ammonium acetate, 0.1M Sodium citrate tribasic dihydrate pH 5.6, 30% w/v Polyethylene glycol 4,000. Protein and reservoir mixed in 1:1, 1:2 and 2:1 ratio, set up using MRC Swissci 3 well plates with drop size of 150 nl.