9QYD

PARP9 Macro domain 1, Free form

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	2024-07-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9655
Spacegroup name	P 21 2 2
Unit cell lengths	39.701, 63.847, 69.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.030 - 1.910
R-factor	0.18931
Rwork	0.187
R-free	0.23507
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.539
Data reduction software	XDS (4.4.7)
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.030	1.960
High resolution limit [Å]	1.910	1.910
Number of reflections	14316	946
<I/σ(I)>	9.4
Completeness [%]	100.0	100
Redundancy	6.3
CC(1/2)	0.998	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	2.4M Sodium malonate, 4% PPG P400