8ZXU

Crystal structure of N terminal deletion mutant of Staphylococcal atypical two-cysteine thiol peroxidase complexed with substrate analog

This is a non-PDB format compatible entry.

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	2024-03-14
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.978930
Spacegroup name	P 1 21 1
Unit cell lengths	38.267, 148.331, 72.952
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.930 - 1.550
R-factor	0.16419
Rwork	0.163
R-free	0.19503
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1psq
RMSD bond length	0.018
RMSD bond angle	2.291
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.930	1.630
High resolution limit [Å]	1.550	1.550
Rmerge	0.073	0.239
Rmeas	0.087	0.278
Rpim	0.046	0.142
Total number of observations	408053	60733
Number of reflections	112790	16057
<I/σ(I)>	9	3.4
Completeness [%]	95.7
Redundancy	3.6	3.8
CC(1/2)	0.994	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	Ammonium sulfate, HEPES, PEG400