5KO6

Crystal Structure of Isoform 2 of Purine Nucleoside Phosphorylase from Schistosoma mansoni in complex with cytosine and ribose-1-phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 3
Unit cell lengths	98.640, 98.640, 98.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.113 - 1.420
R-factor	0.1627
Rwork	0.162
R-free	0.17850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cxq
RMSD bond length	0.006
RMSD bond angle	0.953
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.113	44.110	1.460
High resolution limit [Å]	1.420	6.350	1.420
Rmerge	0.079	0.037	1.607
Number of reflections	60417
<I/σ(I)>	15.9
Completeness [%]	100.0	99.2	100
Redundancy	11.4	10.6	9.1
CC(1/2)	0.999		0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	0.1 M Lithium chloride, 0.1 M Cadmium chloride hemi(pentahydrate), 0.1 M Sodium acetate 4.5 30 % v/v PEG 400