8DB7

Adenosine/guanosine nucleoside hydrolase bound to a fragment 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	2021-11-22
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.987
Spacegroup name	P 1
Unit cell lengths	50.651, 74.537, 85.641
Unit cell angles	83.02, 80.90, 89.90

Refinement procedure

Resolution	29.990 - 2.330
R-factor	0.1979
Rwork	0.196
R-free	0.25580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold model
RMSD bond length	0.009
RMSD bond angle	1.058
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.990	2.413
High resolution limit [Å]	2.330	2.330
Rmerge	0.175	0.710
Rmeas	0.190	0.775
Rpim	0.073	0.304
Number of reflections	51489	5011
<I/σ(I)>	8.6	1.7
Completeness [%]	98.2	95.26
Redundancy	6.8	5.9
CC(1/2)	0.992	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	0.2 M ammonium sulfate, 25% PEG-3350, and 0.1 M Bis-tris, pH 5.5