9HQF

SARM1 TIR domain in complex with compound 7-ADPR

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-17
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.885603
Spacegroup name	P 2 21 21
Unit cell lengths	33.131, 85.389, 116.315
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.070 - 1.730
R-factor	0.2201
Rwork	0.218
R-free	0.25630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.900
Data reduction software	XDS
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.160	1.830
High resolution limit [Å]	1.730	1.730
Rmerge	0.139	0.896
Number of reflections	35074	5416
<I/σ(I)>	10.9
Completeness [%]	98.9
Redundancy	6.43
CC(1/2)	0.997	0.529

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Bis-Tris propane pH 6.5, 14-18% (w/v) PEG 3350 and 0.30-0.45 M potassium thiocyanate