6RY4

PARP15 catalytic domain in complex with 4-(3-carbamoylphenoxy)benzamide.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-07-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	45.480, 68.970, 161.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.770 - 1.950
R-factor	0.18267
Rwork	0.181
R-free	0.21929
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ek2
RMSD bond length	0.007
RMSD bond angle	1.458
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.120
Rmeas	0.120	0.760
Rpim	0.051
Number of reflections	26517	2756
<I/σ(I)>	10.6
Completeness [%]	99.8	100
Redundancy	6.5
CC(1/2)	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M NH4Cl pH 7.5, 18% PEG 3350