6WY7

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-41 A.K.A 7-[1-phenyl-3-({4-phenylbicyclo[2.2.2]octan-1-yl}amino)propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	104.998, 104.998, 223.998
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.960 - 2.089
R-factor	0.1599
Rwork	0.159
R-free	0.18540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5qj2
RMSD bond length	0.008
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7 (17-DEC-2019))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.960	2.100
High resolution limit [Å]	2.009	2.089
Rmerge		0.538
Number of reflections	75062	1500
<I/σ(I)>	18.9
Completeness [%]	100.0
Redundancy	12.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen