29TO

Structure of monomerized and de-glycosylated native leukocyte myeloperoxidase in complex with the Staphylococcal Peroxidase Inhibitor SPIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	213
Detector technology	PIXEL
Collection date	2025-02-26
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.87
Spacegroup name	P 21 21 21
Unit cell lengths	56.819, 84.075, 128.637
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.377 - 1.440
Rwork	0.140
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.968
Data reduction software	XDS
Data scaling software	Aimless (0.8.2)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0431 (refmacat 0.4.126))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.377	1.572
High resolution limit [Å]	1.437	1.437
Rmerge	0.275	2.519
Rmeas	0.291	2.650
Rpim	0.094	0.813
Number of reflections	87698	4385
<I/σ(I)>	7.4	1.5
Completeness [%]	93.4	49.7
Redundancy	9.5	10.4
CC(1/2)	0.992	0.277

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.2M MgCl2 20% PEG3350