7ZSP

human purine nucleoside phosphorylase in complex with JS-555

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	142.360, 142.360, 163.610
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.280 - 2.290
R-factor	0.2151
Rwork	0.214
R-free	0.25580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7zsl
RMSD bond length	0.007
RMSD bond angle	1.634
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]	50.000	2.430
High resolution limit [Å]	2.290	2.290
Number of reflections	55748	8856
<I/σ(I)>	13.87
Completeness [%]	99.7
Redundancy	10.1
CC(1/2)	0.999	0.307

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