8ZWT

Crystal structure of atypical two cysteine thiol peroxidase from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2024-03-11
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.97893
Spacegroup name	P 21 21 21
Unit cell lengths	50.061, 71.911, 88.324
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.250 - 1.850
R-factor	0.1716
Rwork	0.170
R-free	0.20730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1psq
RMSD bond length	0.011
RMSD bond angle	1.214
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.160	1.950
High resolution limit [Å]	1.850	1.850
Number of reflections	27499	3560
<I/σ(I)>	13.9
Completeness [%]	98.4	89.4
Redundancy	7
CC(1/2)	0.999	0.819

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Sodium citrate tribasic dihydrate, HEPES