7S81

Structure of human PARP1 domains (Zn1, Zn3, WGR, 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	2019-12-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	104.759, 128.552, 227.379
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.350 - 3.600
R-factor	0.2547
Rwork	0.252
R-free	0.31220
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]	49.350	49.350	3.760
High resolution limit [Å]	3.600	12.470	3.600
Rmerge	0.093	0.043	1.293
Rmeas	0.098	0.045	1.352
Rpim	0.029	0.014	0.391
Total number of observations	414757	9908	52004
Number of reflections	36391	983	4386
<I/σ(I)>	13.8	56.6	2
Completeness [%]	100.0	98.6	100
Redundancy	11.4	10.1	11.9
CC(1/2)	0.999	0.999	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Tert-butanol, Tris pH 8.5