7LAG

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-14 AKA 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-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	2013-01-30
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	143.459, 149.886, 228.642
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.200 - 2.850
R-factor	0.1947
Rwork	0.193
R-free	0.23540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wy7
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.950
High resolution limit [Å]	2.810	2.850
Rmerge	0.152	0.646
Number of reflections	59486	5855
<I/σ(I)>	12	3.2
Completeness [%]	100.0	100
Redundancy	6.2	6.2

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