9ILN

ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a pyrimidine 2,4-diketone derivative inhibitor

This is a non-PDB format compatible entry.

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	2023-03-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	48.505, 91.967, 164.079
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.460 - 2.490
R-factor	0.195
Rwork	0.192
R-free	0.25010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cmw
RMSD bond length	0.003
RMSD bond angle	0.538
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (8.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.460	2.580
High resolution limit [Å]	2.490	2.490
Number of reflections	26440	2554
<I/σ(I)>	21.39
Completeness [%]	99.7
Redundancy	13.3
CC(1/2)	0.998	0.955

Crystallization Conditions

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