6BHB

Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 2-aminopyrimidin-5-ol

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	2015-07-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9282
Spacegroup name	P 21 3
Unit cell lengths	99.740, 99.740, 99.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.530 - 2.000
R-factor	0.186
Rwork	0.185
R-free	0.21350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cxq
RMSD bond length	0.002
RMSD bond angle	0.584
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]	70.530	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.132
Number of reflections	22643	1671
<I/σ(I)>	14.5	1.7
Completeness [%]	100.0	100
Redundancy	11.4	11.9
CC(1/2)	1.000	0.600

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