6T5J

Structure of NUDT15 in complex with inhibitor TH1760

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	2015-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	P 21 21 21
Unit cell lengths	46.790, 46.809, 137.596
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.310 - 1.600
R-factor	0.1629
Rwork	0.161
R-free	0.19460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lpg
RMSD bond length	0.007
RMSD bond angle	0.788
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.810	46.810	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.131	0.068	0.550
Rmeas	0.143	0.074	0.597
Rpim	0.056	0.027	0.231
Number of reflections	40092	305	1913
<I/σ(I)>	11.3	22.7	4.2
Completeness [%]	98.6		97.6
Redundancy	11.9		12.4
CC(1/2)	0.996	0.998	0.843

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	0.1 M Tris-HCl pH 8.5, 0.15 M MgCl2, and 30% PEG3350