5KO5

Crystal Structure of Isoform 2 of Purine Nucleoside Phosphorylase from Schistosoma mansoni in complex with cytosine

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	99.134, 99.134, 99.134
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.567 - 1.360
R-factor	0.1754
Rwork	0.175
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cxq
RMSD bond length	0.005
RMSD bond angle	0.872
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]	49.567	70.100	1.410
High resolution limit [Å]	1.360	5.090	1.360
Rmerge	0.135	0.113	1.040
Number of reflections	69723
<I/σ(I)>	15.9
Completeness [%]	100.0	100	100
Redundancy	10.6	10.7	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	10% w/v PEG 8000, 20% v/v ethylene glycol, 30mM magnesium chloride, 30mM calcium chloride, 0.1 M MES/imidazole pH 6.5