7S68

Structure of human PARP1 domains (Zn1, Zn3, WGR and HD) bound to a DNA double strand break.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	87.208, 93.652, 119.259
Unit cell angles	90.00, 106.29, 90.00

Refinement procedure

Resolution	47.410 - 3.300
R-factor	0.2531
Rwork	0.251
R-free	0.29240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dqy
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.410	47.410	3.560
High resolution limit [Å]	3.300	8.730	3.300
Rmerge	0.096	0.034	1.825
Rmeas	0.103	0.036	1.965
Rpim	0.036	0.013	0.712
Total number of observations	115298	6220	23610
Number of reflections	13906	780	2853
<I/σ(I)>	14.1	59	1.3
Completeness [%]	99.3	99.2	99.1
Redundancy	8.3	8	8.3
CC(1/2)	0.999	1.000	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 8000, ethylene glycol, HEPES pH 7.5