6B7I

Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with (2S)-2-(3,5-difluorophenyl)-2-hydroxyacetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-16
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9282
Spacegroup name	P 21 3
Unit cell lengths	99.960, 99.960, 99.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.712 - 1.540
R-factor	0.1651
Rwork	0.164
R-free	0.18640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cxq
RMSD bond length	0.010
RMSD bond angle	1.107
Data reduction software	xia2
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.710	1.580
High resolution limit [Å]	1.540	1.540
Rmerge	0.072
Number of reflections	49414	3605
<I/σ(I)>	16.5	1.4
Completeness [%]	100.0	100
Redundancy	11.6	10.4
CC(1/2)	1.000	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.2 M Ammonium Acetate , 0.1 M Bis-Tris, PEG 3350