7S6M

Human PARP1 deltaV687-E688 bound to a DNA double strand break.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.28
Spacegroup name	P 1 21 1
Unit cell lengths	109.705, 112.074, 116.482
Unit cell angles	90.00, 114.83, 90.00

Refinement procedure

Resolution	39.150 - 3.200
R-factor	0.2081
Rwork	0.206
R-free	0.23920
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]	39.150	39.150	3.320
High resolution limit [Å]	3.200	11.970	3.200
Rmerge	0.072	0.026	1.729
Rmeas	0.083	0.029	1.979
Rpim	0.040	0.014	0.947
Total number of observations	175073	3181	18795
Number of reflections	42258	826	4403
<I/σ(I)>	12.6	48.5	0.9
Completeness [%]	99.7	96.5	99.5
Redundancy	4.1	3.9	4.3
CC(1/2)	0.999	0.998	0.315

Crystallization Conditions

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