7AOP

Structure of NUDT15 in complex with inhibitor TH8321

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.7749
Spacegroup name	P 43 21 2
Unit cell lengths	48.602, 48.602, 134.399
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.710 - 2.350
R-factor	0.2003
Rwork	0.196
R-free	0.23690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lpg
RMSD bond length	0.008
RMSD bond angle	1.307
Data reduction software	DIALS (3.1.0)
Data scaling software	DIALS (3.1.0)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.710	2.437
High resolution limit [Å]	2.350	2.350
Rmerge	0.208	1.168
Rmeas	0.215	1.206
Number of reflections	7239	713
<I/σ(I)>	11.05	1.64
Completeness [%]	99.5	99.03
Redundancy	15.9	16.4
CC(1/2)	0.997	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1 M Tris pH 8.0, 0.2 M sodium acetate, 29.5% PEG 4000