7OOY

Purine nucleoside phosphorylase(DeoD-type) from H. pylori with 6-benzylthio-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	113.591, 113.591, 113.591
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.160 - 1.900
R-factor	0.1683
Rwork	0.166
R-free	0.20550
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]	46.373	46.373	2.010
High resolution limit [Å]	1.900	5.660	1.900
Rmerge	0.317	0.089	1.973
Rmeas	0.332	0.094	2.073
Number of reflections	38789	1574	6182
<I/σ(I)>	7.82	27.19	1.27
Completeness [%]	99.9	99.6	99.8
Redundancy	11.2
CC(1/2)	0.993	0.999	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	294.15	13% PEG 8000, 0.1M Tris pH 7.6, 0.02M MgCl2