7A7B

Bacillithiol Disulfide Reductase Bdr (YpdA) from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.49379
Spacegroup name	P 61 2 2
Unit cell lengths	179.315, 179.315, 349.336
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.630 - 2.900
R-factor	0.2465
Rwork	0.243
R-free	0.30770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7a76
RMSD bond length	0.009
RMSD bond angle	1.203
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.630	2.960
High resolution limit [Å]	2.900	2.900
Rmerge	0.169	0.580
Rmeas	0.165	0.565
Number of reflections	73800	4449
<I/σ(I)>	13.9	5.5
Completeness [%]	99.8
Redundancy	18
CC(1/2)	0.997	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.03 M magnesium chloride, 0.03 M calcium chloride, 0.1 M MOPS/HEPES-Na, pH = 7.5, 10% w/v PEG 4000, 20% v/v glycerol