9QYE

PARP9 Macro domain 1 in complex with ADPr

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	2024-04-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9655
Spacegroup name	H 3
Unit cell lengths	77.139, 77.139, 124.048
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.500 - 1.440
R-factor	0.14277
Rwork	0.141
R-free	0.17583
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.734
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]	45.500	1.460
High resolution limit [Å]	1.440	1.440
Number of reflections	49251	2408
<I/σ(I)>	12.3
Completeness [%]	98.3	97.5
Redundancy	2.5
CC(1/2)	0.997	0.250

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M Imidazole/MES buffer, 20% v/v PEG 500MME, 10% w/v PEG 20000, 0.12M Monosaccharides mix (0.2M D-Glucose; 0.2M D-Mannose; 0.2M D-Galactose; 0.2M L-Fucose; 0.2M D-Xylose; 0.2M N-Acetyl-D-Glucosamine)