8ADJ

Poly(ADP-ribose) glycohydrolase (PARG) from Drosophila melanogaster in complex with PARG inhibitor PDD00017272

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97958
Spacegroup name	P 1 21 1
Unit cell lengths	93.392, 115.919, 123.267
Unit cell angles	90.00, 112.20, 90.00

Refinement procedure

Resolution	59.015 - 2.508
Rwork	0.183
R-free	0.22310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hmk
RMSD bond length	0.009
RMSD bond angle	1.681
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.020	2.580
High resolution limit [Å]	2.508	2.510
Rmerge	0.122	1.829
Rmeas	0.132	1.983
Rpim	0.051	0.760
Number of reflections	83253	6176
<I/σ(I)>	9.6	1.1
Completeness [%]	100.0	100
Redundancy	6.7	6.7
CC(1/2)	0.996	0.511

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277.15	19% (v/v) PEG3350, 210 mM Na2SO4, 100 mM BisTris propane pH 7.2