9QEX

Structure of native leukocyte myeloperoxidase in complex with a truncated version of the Staphylococcal Peroxidase Inhibitor SPIN and thiocyanate at pH 7.5

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	111.328, 111.328, 242.725
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	101.192 - 1.903
Rwork	0.168
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.009
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	101.192	2.101
High resolution limit [Å]	1.900	1.900
Rmerge	0.256	3.456
Rmeas	0.272	3.729
Rpim	0.090	1.372
Number of reflections	86444	4322
<I/σ(I)>	6.7	1.7
Completeness [%]	93.3	66.4
Redundancy	9.1	7.7
CC(1/2)	0.977	0.241

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295.15	0.1 M TRIS 7.5 pH (Buffer) 4 %(w/v) PEG 8K (Precipitant) 10 %(w/v) PEG 1K (Precipitant) 0.4 M KSCN (Salt)