29WJ

Structure of monomerized native leukocyte myeloperoxidase in complex with the Staphylococcal Peroxidase Inhibitor SPIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	213.15
Detector technology	PIXEL
Collection date	2023-11-03
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 43 21 2
Unit cell lengths	111.474, 111.474, 241.912
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.950 - 2.550
R-factor	0.20485
Rwork	0.202
R-free	0.26438
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.479
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0431)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.950	2.880
High resolution limit [Å]	2.550	2.550
Rmerge	0.210	1.468
Rmeas	0.219	1.532
Rpim	0.062	0.433
Number of reflections	30405	1520
<I/σ(I)>	8.4	1.6
Completeness [%]	95.0	73.5
Redundancy	12.4	12.3
CC(1/2)	0.995	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	0.1 M TRIS 7.5 pH, 8 %w/v PEG 1K, 8 %w/v PEG 8K, 0.4 M KSCN