9EC2

Crystal structure of SAMHD1 dimer bound to an inhibitor obtained from high-throughput chemical tethering to the guanine antiviral acyclovir

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-08-22
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	P 1
Unit cell lengths	81.347, 94.274, 96.579
Unit cell angles	73.05, 71.48, 65.20

Refinement procedure

Resolution	33.650 - 2.720
R-factor	0.19
Rwork	0.188
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.068
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.21rc1_5156)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.010	2.870
High resolution limit [Å]	2.720	2.720
Rmerge	0.149
Rpim	0.064
Number of reflections	64250	9315
<I/σ(I)>	8.5	1
Completeness [%]	99.0	98.5
Redundancy	6.4
CC(1/2)	0.997	0.497

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293.15	Apo DELTA 112- SAMHD1 crystals were obtained by the hanging drop method using 1 micro L of 5 mg/mL Delta 112-SAMHD1 (10 mM Tris-HCl pH 8.0, 150 mM NaCl, 4 mM MgCl2, 0.5 mM TCEP) and 2 L 17% PEG3350, 0.15 M Ammonium citrate pH 7.3. Drops were placed in 20 degrees C for over a week, and large crystal rods and plates were observed