8G0H

Human PARP1 deltaV687-E688 bound to UKTT5 (compound 10) and 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	2022-10-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1158
Spacegroup name	P 1 21 1
Unit cell lengths	108.066, 110.172, 117.086
Unit cell angles	90.00, 114.51, 90.00

Refinement procedure

Resolution	76.590 - 3.800
R-factor	0.2436
Rwork	0.240
R-free	0.30560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7s6m
RMSD bond length	0.002
RMSD bond angle	0.505
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4159)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	110.170	4.060
High resolution limit [Å]	3.800	3.800
Rmerge	0.162	2.642
Rmeas	0.182	2.961
Rpim	0.081	1.310
Total number of observations	115824	21838
Number of reflections	24750	4460
<I/σ(I)>	6.1	0.7
Completeness [%]	99.6
Redundancy	4.7	4.9
CC(1/2)	0.998	0.226

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	12% PEG6000 and 100 mM MES pH 6.5