3F8W

Crystal structure of Schistosoma mansoni purine nucleoside phosphorylase in complex with adenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.4590
Spacegroup name	P 21 21 21
Unit cell lengths	49.715, 121.273, 133.248
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.009 - 2.300
R-factor	0.176
Rwork	0.174
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1td1
RMSD bond length	0.015
RMSD bond angle	1.547
Data reduction software	DENZO
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.930	46.930	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.128	0.065	0.572
Total number of observations		15664	70600
Number of reflections	37280
<I/σ(I)>	4.522	8.5	1.3
Completeness [%]	100.0	99.6	100
Redundancy	13.2	11.8	13.2

Crystallization Conditions

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