7B65

Structure of NUDT15 R139C Mutant in complex with TH7755

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	2019-11-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97622
Spacegroup name	P 1
Unit cell lengths	34.910, 43.803, 60.457
Unit cell angles	91.58, 106.74, 113.48

Refinement procedure

Resolution	35.370 - 1.600
Rwork	0.160
R-free	0.18430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lpg
RMSD bond length	0.014
RMSD bond angle	1.886
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.370	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	39574	1931
<I/σ(I)>	16.2
Completeness [%]	96.6
Redundancy	3.6
CC(1/2)	0.997	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	0.12 M Monosaccharide mix (Morpheus Screen) 0.1 M Imidazole/MES pH 6,5, 12.5% MPD, 12.5% PEG 1000, 12.5 % PEG 3350