12CL

Crystal structure of canine myeloperoxidase inhibited by SPIN from Staphylococcus delphini

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-12-09
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9774
Spacegroup name	C 1 2 1
Unit cell lengths	132.697, 145.377, 107.610
Unit cell angles	90.00, 114.85, 90.00

Refinement procedure

Resolution	49.420 - 2.100
R-factor	0.1677
Rwork	0.167
R-free	0.19870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.949
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.090	4.520	2.100
Rmerge	0.145	0.051	0.905
Rmeas	0.158	0.055	0.994
Rpim	0.060	0.021	0.404
Number of reflections	108057	10951	10728
<I/σ(I)>	6.2
Completeness [%]	100.0	100	99.8
Redundancy	6.8	6.8	6
CC(1/2)	0.992	0.998	0.658

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M acetate (pH 4.3) 1.8 M ammonium sulfate