9QJ3

Structure of native leukocyte myeloperoxidase in complex with a truncated version of the Staphylococcal Peroxidase Inhibitor SPIN and iodide 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)	1.9075
Spacegroup name	P 43 21 2
Unit cell lengths	111.361, 111.361, 242.068
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	101.170 - 2.630
R-factor	0.19498
Rwork	0.192
R-free	0.24940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.809
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]	101.170	2.810
High resolution limit [Å]	2.630	2.630
Rmerge	0.343	2.538
Rmeas	0.359	2.657
Rpim	0.105	0.782
Number of reflections	38848	1942
<I/σ(I)>	6.9	1.4
Completeness [%]	93.8	55.7
Redundancy	11.5
CC(1/2)	0.931	0.578

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 6 %(w/v) PEG 8K 10 %(w/v) PEG 1K 0.4 M NaI