8W7H

Purine Nucleoside Phosphorylase in complex with MMV000848

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2023-04-23
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9537
Spacegroup name	H 3 2
Unit cell lengths	95.610, 95.610, 138.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.170 - 1.850
Rwork	0.173
R-free	0.17670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.150
Data reduction software	XDS
Data scaling software	XDS
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.170	1.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.074	0.924
Rmeas	0.076	0.948
Rpim	0.017	0.207
Number of reflections	20977	2065
<I/σ(I)>	30.42	3.73
Completeness [%]	99.8	99.32
Redundancy	20.3	20.7
CC(1/2)	1.000	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	10% (w/v) PEG 1000, 10% (w/v) PEG 8000