7ZSO

human purine nucleoside phosphorylase in complex with JS-554

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.5
Spacegroup name	P 21 21 21
Unit cell lengths	58.480, 119.330, 130.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.810 - 1.950
R-factor	0.2167
Rwork	0.216
R-free	0.26150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7zsl
RMSD bond length	0.008
RMSD bond angle	1.515
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	2.000
High resolution limit [Å]	1.950	1.950
Number of reflections	65544	4612
<I/σ(I)>	9.29
Completeness [%]	97.5
Redundancy	6.64
CC(1/2)	0.996	0.290

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	500 mM Ammonium sulfate; 1.00 M Lithium sulfate 100 mM; tri-Sodium citrate; pH 5.6