7R59

PARP2 catalytic domain in complex with OUL245

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	58.380, 67.820, 86.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.470 - 2.000
R-factor	0.1895
Rwork	0.187
R-free	0.23780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tvj
RMSD bond length	0.009
RMSD bond angle	1.494
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	23900	1743
<I/σ(I)>	9.47
Completeness [%]	100.0
Redundancy	13.4
CC(1/2)	0.996	0.726

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	100 mM Tris pH 9.5 and 20% PEG 3350