7LAN

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-30 AKA 7-[(3~{S},4~{R},6~{R})-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-3~{H}-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	2014-09-06
Detector	RAYONIX MX-300
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	144.211, 150.388, 231.006
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.450 - 2.280
R-factor	0.2022
Rwork	0.200
R-free	0.23940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wy7
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.360
High resolution limit [Å]	2.280	2.280
Rmerge		0.720
Number of reflections	114459	11351
<I/σ(I)>	18.7
Completeness [%]	100.0
Redundancy	6.3
CC(1/2)	0.800

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