7KK2

Structure of the catalytic domain of PARP1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	98
Detector technology	PIXEL
Collection date	2019-11-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	48.060, 91.640, 162.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.695
R-factor	0.2057
Rwork	0.204
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ws1
RMSD bond length	0.008
RMSD bond angle	0.990
Data reduction software	PROCESS
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7 (3-OCT-2019))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.900	1.848
High resolution limit [Å]	1.713	1.713
Number of reflections	58284	2914
<I/σ(I)>	13.1
Completeness [%]	89.9
Redundancy	6.1
CC(1/2)	0.998	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	Buffer: 0.1 M bicine (pH 9.00) Precipitant: 2.4 M Ammonium sulfate