8JNZ

Human ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a pyrazolopyrimidine carboxamide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	48.516, 91.815, 162.941
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.190 - 2.840
R-factor	0.2223
Rwork	0.219
R-free	0.27840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.460
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.190	2.940
High resolution limit [Å]	2.840	2.840
Number of reflections	17813	17797
<I/σ(I)>	18.49
Completeness [%]	99.8
Redundancy	9.3
CC(1/2)	0.997	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	2.5 M ammonium sulfate, 100 mM Tris-HCl, pH 7.5