7ZSM

human 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	2021-05-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	H 3 2
Unit cell lengths	142.530, 142.530, 164.300
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.390 - 2.650
R-factor	0.2188
Rwork	0.217
R-free	0.24320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3phb
RMSD bond length	0.005
RMSD bond angle	1.350
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	2.810
High resolution limit [Å]	2.650	2.650
Number of reflections	18872	2997
<I/σ(I)>	22.38
Completeness [%]	99.9
Redundancy	19
CC(1/2)	1.000	0.417

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291.15	0.5 MAmmonium sulphate, 1M Lithium sulphate, 0.1 M sodium citrate pH 5