7OOZ

Purine nucleoside phosphorylase(DeoD-type) from H. pylori with 6-benzyloxo-2-chloropurine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-12
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00
Spacegroup name	P 21 3
Unit cell lengths	113.736, 113.736, 113.736
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.210 - 1.700
R-factor	0.162
Rwork	0.161
R-free	0.18840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f4x
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.433	46.433	1.800
High resolution limit [Å]	1.700	5.070	1.700
Rmerge	0.116	0.053	1.060
Rmeas	0.132	0.060	1.207
Number of reflections	104465	3944	16888
<I/σ(I)>	8.67	26.09	1.26
Completeness [%]	99.8	99.5	99.5
Redundancy	8.6
CC(1/2)	0.996	0.997	0.518

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	294.15	12% PEG 8000, 0,1 M Tris pH 7.6, 0.02M MgCl2