7OUX

PARP15 catalytic domain in complex with OUL228

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	2020-07-10
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	45.170, 68.580, 159.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.490 - 1.950
R-factor	0.1819
Rwork	0.180
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3blj
RMSD bond length	0.007
RMSD bond angle	1.411
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	2.000
High resolution limit [Å]	1.950	1.950
Number of reflections	36962	2657
<I/σ(I)>	11.71
Completeness [%]	100.0
Redundancy	13.4
CC(1/2)	0.998	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	0.2 M ammonium chloride pH 7.5, 20% (w/v) PEG 3350