7Z53

Structure of native leukocyte myeloperoxidase in complex with a truncated version (SPIN truncated) of the Staphyloccal Peroxidase Inhibitor SPIN from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-11
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 2
Unit cell lengths	257.022, 157.196, 166.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.190 - 2.280
R-factor	0.1768
Rwork	0.174
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7qzr
RMSD bond length	0.014
RMSD bond angle	1.323
Data reduction software	XDS (Feb 5, 2021)
Data scaling software	Aimless (0.7.7)
Phasing software	MoRDa
Refinement software	PHENIX (1.20rc4_4425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.190	2.341
High resolution limit [Å]	2.260	2.260
Rmerge	0.397
Number of reflections	315034	31286
<I/σ(I)>	3.64
Completeness [%]	99.9
Redundancy	7.5
CC(1/2)	0.969	0.173

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	8% (w/V) PEG 20000, 0.1 M BICINE pH 9, 0.5% (V/V) Dioxane