9IFV

PARP15 catalytic domain mutant (R576E) in complex with 3-aminobenzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	C 2 2 21
Unit cell lengths	75.713, 76.697, 155.562
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.860 - 1.431
R-factor	0.198
Rwork	0.197
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.170
Data reduction software	autoPROC (1.0.5)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER
Refinement software	PHENIX (1.21rc1_5084)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.781	1.516
High resolution limit [Å]	1.431	1.431
Rmerge	0.112	1.573
Rmeas	0.116
Rpim	0.032
Number of reflections	68482	26535
<I/σ(I)>	11.2
Completeness [%]	82.0	26.2
Redundancy	12.3	7.7
CC(1/2)	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.05 M HEPES pH 7.5, 0.02 M MgCl2, 1 mM Spermine-HCl, 5% (w/v) PEG (8K)