3E9R

Crystal structure of purine nucleoside phosphorylase from Schistosoma mansoni in complex with adenine

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	2007-11-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.20000
Spacegroup name	P 21 21 21
Unit cell lengths	48.989, 119.995, 130.982
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.029 - 1.850
R-factor	0.164
Rwork	0.162
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1td1
RMSD bond length	0.012
RMSD bond angle	1.111
Data reduction software	MOSFLM
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]	45.880	45.880	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge	0.078	0.049	0.365
Total number of observations		9029	37811
Number of reflections	66688
<I/σ(I)>		11.3	2
Completeness [%]	99.7	98.1	99.3
Redundancy	4.1	3.9	3.9

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