8AJJ

Crystal structure of the disulfide reductase MerA from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 63 2 2
Unit cell lengths	250.630, 250.630, 141.140
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.800 - 2.400
R-factor	0.2106
Rwork	0.209
R-free	0.23780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ebd
RMSD bond length	0.003
RMSD bond angle	0.608
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.800	2.489
High resolution limit [Å]	2.400	2.400
Rmerge	0.249	4.596
Number of reflections	101104	9949
<I/σ(I)>	19.01	0.78
Completeness [%]	100.0	99.95
Redundancy	40.5	41.5
CC(1/2)	0.990	0.365

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	0.1 M Citrate pH 4.0, 5 % PEG 6000; pH 5.0