7S6H

Human PARP1 deltaV687-E688 bound to NAD+ analog EB-47 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	2020-12-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.12
Spacegroup name	P 1 21 1
Unit cell lengths	111.467, 110.651, 116.475
Unit cell angles	90.00, 115.06, 90.00

Refinement procedure

Resolution	48.520 - 3.100
R-factor	0.2123
Rwork	0.210
R-free	0.25120
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]	49.000	49.000	3.210
High resolution limit [Å]	3.100	12.010	3.100
Rmerge	0.111	0.058	1.472
Rmeas	0.126	0.065	1.668
Rpim	0.057	0.029	0.769
Total number of observations	212612	3496	20417
Number of reflections	46570	835	4541
<I/σ(I)>	6.1	14.9	0.6
Completeness [%]	99.7	98.3	99.9
Redundancy	4.6	4.2	4.5
CC(1/2)	0.997	0.997	0.374

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 6000, MES pH 6.5