9QE3

Structure of native leukocyte myeloperoxidase in complex with a truncated version of the Staphylococcal Peroxidase Inhibitor SPIN and selenocyanate at pH 5.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	213.15
Detector technology	PIXEL
Collection date	2023-03-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.8856
Spacegroup name	P 43 21 2
Unit cell lengths	110.507, 110.507, 241.574
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.890 - 2.060
Rwork	0.179
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.904
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.890	2.303
High resolution limit [Å]	2.058	2.058
Rmerge	0.353	3.255
Rmeas	0.386	3.384
Rpim	0.100	0.920
Number of reflections	62476	3124
<I/σ(I)>	2.3576	1.6
Completeness [%]	94.3	65.2
Redundancy	13.4	13.4
CC(1/2)	0.993	0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295.15	0.1 M Na Acet 5.5 pH (Buffer) 6 %(w/v) PEG 8K (Precipitant) 10 %(w/v) PEG 1K (Precipitant) 0.4 M KSeCN (Salt)