6AXA

Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with (3S)-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one

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-F
Wavelength(s)	0.9200
Spacegroup name	P 21 3
Unit cell lengths	99.930, 99.930, 99.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.661 - 1.590
R-factor	0.164
Rwork	0.163
R-free	0.18150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cxq
RMSD bond length	0.013
RMSD bond angle	1.185
Data reduction software	xia2
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.661	1.630
High resolution limit [Å]	1.590	1.590
Number of reflections	44906	3299
<I/σ(I)>	12.3
Completeness [%]	100.0
Redundancy	11.7
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	Ammonium Acetate, Bis-Tris , PEG 3,350