7APR

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	2019-05-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.946444
Spacegroup name	P 61 2 2
Unit cell lengths	180.308, 180.308, 350.459
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.940 - 3.100
R-factor	0.2464
Rwork	0.244
R-free	0.29080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7a76
RMSD bond length	0.003
RMSD bond angle	0.650
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.940	3.180
High resolution limit [Å]	3.100	3.100
Rmerge	0.125	0.505
Rmeas	0.119	0.480
Number of reflections	61638	4471
<I/σ(I)>	14.3	4.5
Completeness [%]	99.9	99.9
Redundancy	9.8	10.3
CC(1/2)	0.998	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.03 M magnesium chloride, 0.03 M calcium chloride, 0.1 M bicine/Trizma, pH = 8.5, 10% w/v PEG 4000, 20% v/v glycerol