6AWE

Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 2-fluoro-6-(2-pyridin-2-ylethylamino)benzonitrile

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	2015-07-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9282
Spacegroup name	P 21 3
Unit cell lengths	100.380, 100.380, 100.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.190 - 1.650
R-factor	0.1562
Rwork	0.155
R-free	0.18290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cxq
RMSD bond length	0.016
RMSD bond angle	1.376
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]	50.190	1.690
High resolution limit [Å]	1.650	1.650
Rmerge	0.087
Number of reflections	40718	2933
<I/σ(I)>	16.3	1.4
Completeness [%]	100.0	100
Redundancy	11.7	11.9
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