7KK3

Structure of the catalytic domain of PARP1 in complex with talazoparib

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	2019-08-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	104.480, 107.680, 143.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.120 - 2.060
R-factor	0.215
Rwork	0.213
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ws1
RMSD bond length	0.010
RMSD bond angle	1.140
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]	86.120	2.236
High resolution limit [Å]	2.060	2.064
Number of reflections	79520	3985
<I/σ(I)>	9.8
Completeness [%]	94.8	62.1
Redundancy	6.7
CC(1/2)	0.997	0.492

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		294	Buffer: 0.1 M Sodium Citrate (pH 5.60) Salt: 1.0 M ammonium formate Precipitant: 23.0 %w/v PEG 4000