5WDJ

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-6 AKA 7-(BENZYLOXY)-1H-[1,2, 3]TRIAZOLO[4,5-D]PYRIMIDIN-5-AMINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-09-01
Detector	RAYONIX MX-225
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	103.925, 103.925, 242.276
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	95.510 - 2.400
R-factor	0.1967
Rwork	0.194
R-free	0.24790
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	95.510	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.113	0.525
Number of reflections	52722
<I/σ(I)>	15.1	3.1
Completeness [%]	99.8	99.7
Redundancy	4.8	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		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