1TCV

Crystal Structure of the Purine Nucleoside Phosphorylase from Schistosoma mansoni in complex with Non-detergent Sulfobetaine 195 and acetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-11-27
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	48.755, 122.059, 129.761
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.710 - 1.750
R-factor	0.18
Rwork	0.179
R-free	0.20127
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	The starting model for molecular replacement was the SmPNP (purine nucleoside phosphorylase from S. mansoni) refined at 2.75 A resolution.
RMSD bond length	0.007
RMSD bond angle	1.154
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.500	1.840
High resolution limit [Å]	1.750	1.750
Rmerge	0.094	0.352
Number of reflections	78422
<I/σ(I)>		2.5
Completeness [%]	99.3	97.1
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5	277	PEG 1500, Glycerol, acetete buffer, Non-detergent sulfobetaine 195, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K, pH 5.00