9QYH

PARP9 Macro Domain 2 in complex with NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9655
Spacegroup name	P 1 21 1
Unit cell lengths	53.428, 73.827, 58.465
Unit cell angles	90.00, 116.90, 90.00

Refinement procedure

Resolution	52.190 - 2.500
R-factor	0.20227
Rwork	0.197
R-free	0.24602
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.690
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.830	2.600
High resolution limit [Å]	2.500	2.500
Number of reflections	13136	1491
<I/σ(I)>	7.9	1.3
Completeness [%]	92.8
Redundancy	3.1
CC(1/2)	0.996	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1 MES, 0.2M Ammonium chloride, 20% w/v PEG 6000