9ETQ

Crystal structure of PARP1 catalytic domain bound to AZD5305 (SARUPARIB)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97623
Spacegroup name	P 21 21 21
Unit cell lengths	48.234, 92.535, 163.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.770 - 1.590
R-factor	0.191
Rwork	0.189
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.060
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	AMoRE
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.772	1.720
High resolution limit [Å]	1.590	1.590
Rmerge	0.116	1.333
Rmeas	0.126	1.453
Number of reflections	69768	3489
<I/σ(I)>	10.4	1.5
Completeness [%]	94.2	59.6
Redundancy	6.5	6.3
CC(1/2)	0.998	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	2.4-2.9 M ammonium sulfate, 0.1 M Tris pH 8.5