8SRW

Crystal structure of O-acetyl-L-serine sulfhydrylase A (CysK) from Staphylococcus aureus NCTC 8325 complexed with a modified peptide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-15
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	65.927, 119.714, 84.657
Unit cell angles	90.00, 98.71, 90.00

Refinement procedure

Resolution	39.500 - 2.150
R-factor	0.1956
Rwork	0.194
R-free	0.23550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8srt
RMSD bond length	0.002
RMSD bond angle	0.517
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.900	2.200
High resolution limit [Å]	2.150	2.150
Rmerge	0.213	1.850
Rmeas	0.230	1.994
Rpim	0.086	0.738
Total number of observations	494112	32948
Number of reflections	70305	4569
<I/σ(I)>	8.9	1
Completeness [%]	99.6
Redundancy	7	7.2
CC(1/2)	0.994	0.425

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M ammonium acetate, 0.1 M HEPES pH 7.5, 22-25% PEG 3350. Drops contained: 1ul 25 mg/ml CysK, 1 ul well solution, 0.4 ul CysK seed stock (1/100 dilution)