7ZSN

human purine nucleoside phosphorylase in complex with JS-379

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	H 3 2
Unit cell lengths	141.720, 141.720, 162.440
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.010 - 2.360
R-factor	0.222
Rwork	0.220
R-free	0.25870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7zsl
RMSD bond length	0.006
RMSD bond angle	1.597
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.010	2.500
High resolution limit [Å]	2.360	2.360
Number of reflections	50135	8049
<I/σ(I)>	7.89
Completeness [%]	99.9
Redundancy	10.18
CC(1/2)	0.999	0.351

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	15.00 % w/v Polyethylene glycol 8,000; 500 mM Lithium sulfate; 100 mM Sodium acetate; pH 4.6; 1 mM TEW