7KK6

Structure of the catalytic domain of PARP1 in complex with veliparib

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	2019-08-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	48.540, 91.410, 162.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.650 - 2.060
R-factor	0.209
Rwork	0.206
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ws1
RMSD bond length	0.010
RMSD bond angle	1.220
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.780	2.311
High resolution limit [Å]	2.060	2.060
Number of reflections	29062	1453
<I/σ(I)>	6.4
Completeness [%]	91.3
Redundancy	6.2
CC(1/2)	0.981	0.388

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	Buffer: 0.1 M HEPES (pH 7.00) Precipitant: 3.0 M Ammonium sulfate