6WY0

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-40 A.K.A 7-[(1R)-1-phenyl-3-{[(1r,4r)-4-phenylcyclohexyl]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	2013-06-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	145.348, 151.402, 229.728
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.690 - 2.799
R-factor	0.1862
Rwork	0.185
R-free	0.21620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5qj2
RMSD bond length	0.008
RMSD bond angle	0.950
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]	47.690	2.820
High resolution limit [Å]	2.799	2.799
Number of reflections	62583	1251
<I/σ(I)>	14.2
Completeness [%]	100.0
Redundancy	6.7
CC(1/2)		0.010

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