8AJK

Crystal structure of a C43S variant from 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	2019-12-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97626
Spacegroup name	P 21 2 21
Unit cell lengths	61.250, 88.790, 186.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.680 - 1.600
R-factor	0.1794
Rwork	0.178
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8ajj
RMSD bond length	0.007
RMSD bond angle	0.916
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]	48.680	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.081	3.190
Number of reflections	134620	13308
<I/σ(I)>	19.16	0.78
Completeness [%]	99.8	99.47
Redundancy	13.5	13.4
CC(1/2)	1.000	0.463

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	0.2 M di-Ammonium tartrate 20% (w/v) PEG 3350