9SDS

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	213.15
Detector technology	PIXEL
Collection date	2023-05-06
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.9075
Spacegroup name	P 43 21 2
Unit cell lengths	111.157, 111.157, 241.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.740 - 2.490
R-factor	0.19047
Rwork	0.188
R-free	0.23391
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	2.388
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.740	2.549
High resolution limit [Å]	2.486	2.486
Rmerge	0.698	4.406
Rmeas	0.712	4.560
Rpim	0.134	1.152
Number of reflections	52854	2643
<I/σ(I)>	8.7	1.7
Completeness [%]	97.7	69
Redundancy	30.1	15.5
CC(1/2)	0.972	0.212

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) 10 %w/v PEG 1K (Precipitant) 7 %w/v PEG 8K (Precipitant) 0.4 M NaI (Salt)