3E9Z

Crystal structure of purine nucleoside phosphorylase from Schistosoma mansoni in complex with 6-chloroguanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-03-28
Detector	MAR CCD 165 mm
Wavelength(s)	1.43000
Spacegroup name	P 21 21 21
Unit cell lengths	46.821, 118.121, 129.055
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.629 - 2.310
R-factor	0.18
Rwork	0.177
R-free	0.24900
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1td1
RMSD bond length	0.009
RMSD bond angle	1.267
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	REFMAC
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	129.050	129.050	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.085	0.043	0.418
Total number of observations		3695	11203
Number of reflections	30649
<I/σ(I)>	7.93	13.8	1.6
Completeness [%]	95.6	98.4	90.3
Redundancy	3.2	3.3	2.7

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