8GB1

Crystal structure of SAMHD1 dimer bound to deoxyguanosine linked inhibitor

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	2022-11-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	P 21 21 21
Unit cell lengths	81.783, 144.040, 200.318
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.170 - 2.460
R-factor	0.1935
Rwork	0.192
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.679
Data reduction software	DIMPLE
Data scaling software	DIMPLE
Phasing software	MOLREP (11.9.02)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	117.300	2.560
High resolution limit [Å]	2.410	2.410
Rmerge	0.190	2.760
Rpim	0.081	0.940
Number of reflections	83225	8205
<I/σ(I)>	6.2	0.9
Completeness [%]	96.3	96.29
Redundancy	6.5	6.9
CC(1/2)	0.990	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	293	17% PEG3350, 0.15 M Ammonium citrate pH 7.3, 293 K, 5 mg/mL, 1 uL protein + 2 uL ML. Soak 1 uL of 1 mM compound