6B37

Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 1,3-benzothiazol-2-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	2015-07-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9282
Spacegroup name	P 21 3
Unit cell lengths	100.000, 100.000, 100.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.735 - 1.500
R-factor	0.1664
Rwork	0.165
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cxq
RMSD bond length	0.011
RMSD bond angle	1.180
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]	57.740	1.540
High resolution limit [Å]	1.500	1.500
Rmerge	0.074
Number of reflections	53476	3955
<I/σ(I)>	15.6	1.4
Completeness [%]	100.0	100
Redundancy	11.5	9.8
CC(1/2)	1.000	0.500

Crystallization Conditions

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