9CXX

Structure of Rv2985, a Nudix diadenosine polyphosphatase from M. tuberculosis, in complex with putative ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979338
Spacegroup name	P 4 21 2
Unit cell lengths	119.005, 119.005, 115.211
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.977 - 2.530
R-factor	0.2382
Rwork	0.234
R-free	0.28980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.615
Data reduction software	XDS (June 30, 2023)
Data scaling software	autoPROC (1.0.5)
Phasing software	PHENIX (1.21)
Refinement software	PHENIX (1.21)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.977	2.571
High resolution limit [Å]	2.527	2.527
Number of reflections	28319	1381
<I/σ(I)>	7.3
Completeness [%]	99.9
Redundancy	13.6
CC(1/2)	0.998	0.347

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1 M bis-tris (pH 6.0), 32.8% PEG 3350, 5 mM Ap4A, and 6.3 mg/mL of Rv2985(HT)