7OPA

Purine nucleoside phosphorylase(DeoD-type) from H. pylori with 6-benzylthiopurine

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	2021-02-01
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	67.560, 138.998, 318.723
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.620 - 2.000
R-factor	0.2293
Rwork	0.229
R-free	0.28540
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]	49.620	49.620	2.120
High resolution limit [Å]	2.000	5.950	2.000
Rmerge	0.181	0.060	1.902
Rmeas	0.189	0.063	2.003
Number of reflections	204075	8263	32266
<I/σ(I)>	9.79	35.8	0.89
Completeness [%]	99.7	99.5	98.6
Redundancy	12.3
CC(1/2)	0.997	0.999	0.637

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	294.15	12% PEG 8000, Tris-HCl pH 7,0