8RDZ

Crystal Structure of Human ADP-ribose Pyrophosphatase NUDT5 In complex with Ibrutinib

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.920
Spacegroup name	P 1
Unit cell lengths	47.710, 59.200, 79.431
Unit cell angles	80.65, 82.96, 77.03

Refinement procedure

Resolution	49.557 - 2.020
Rwork	0.221
R-free	0.28900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.773
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.560	2.092
High resolution limit [Å]	2.020	2.020
Rmerge	0.057	0.875
Rmeas	0.071
Rpim	0.040
Number of reflections	53078	5256
<I/σ(I)>	7.35
Completeness [%]	96.9
Redundancy	2.8
CC(1/2)	0.994	0.243

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Tris, PEG4K, magnesium chloride