3E0Q

Crystal structure of Schistosoma mansoni purine nucleoside phosphorylase complexed with a novel monocyclic inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.2
Synchrotron site	SRS
Beamline	PX14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2002-03-27
Detector	ADSC QUANTUM 210
Wavelength(s)	0.98000
Spacegroup name	P 21 21 21
Unit cell lengths	47.849, 120.018, 131.399
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.320 - 1.900
R-factor	0.182
Rwork	0.179
R-free	0.23600
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1tcv
RMSD bond length	0.012
RMSD bond angle	1.309
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.19)
Phasing software	REFMAC
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.460	44.460	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge	0.071	0.025	0.446
Total number of observations		4700	18428
Number of reflections	56943
<I/σ(I)>		9.6	1.7
Completeness [%]	94.8	88.2	92.9
Redundancy	2.6	2.6	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	18-20% PEG 1500, 20% Glycerol, 32mM Sodium acetate, pH 4.9-5.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K