8C25

purine nucleoside phosphorylase in complex with JS-375

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	2021-08-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918
Spacegroup name	P 21 3
Unit cell lengths	125.120, 125.120, 125.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.280 - 1.560
R-factor	0.15348
Rwork	0.153
R-free	0.18450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.674
Data reduction software	XDS
Data scaling software	XDS
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	4.673	1.650
High resolution limit [Å]	1.560	4.650	1.560
Rmerge	0.264	0.054	2.729
Rmeas	0.271	0.056	2.842
Number of reflections	180675	6796	29016
<I/σ(I)>	12.83
Completeness [%]	99.8
Redundancy	19.2
CC(1/2)	0.998	1.000	0.397

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	2M Sodium chloride, 100 mM Sodium acetate, pH 4.6