7RZB

BrxA from Staphylococcus aureus with bacillithiol mixed disulfide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-07-30
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 41 21 2
Unit cell lengths	84.882, 84.882, 41.037
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.876 - 1.600
R-factor	0.1975
Rwork	0.196
R-free	0.22370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fhk
RMSD bond length	0.006
RMSD bond angle	0.861
Data reduction software	xia2
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.020	33.876	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge		0.023	0.589
Rmeas	0.047	0.026	0.672
Rpim	0.018	0.010	0.314
Total number of observations	131867	4541	11980
Number of reflections	20331	742	2856
<I/σ(I)>	16.1	39.9	1.7
Completeness [%]	99.7	99.4	98.5
Redundancy	6.5	6.1	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	100 mM ammonium phosphate, 10% w/v PEG3350, 10 mM HEPES, 25 mM sodium chloride, 18 mg/mL BrxA, 1 mM bacillithiol disulfide