9OJD

Crystal structure of E. coli diadenosine tetraphosphate hydrolase (ApaH)

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	2020-11-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97930
Spacegroup name	C 1 2 1
Unit cell lengths	167.764, 55.224, 120.388
Unit cell angles	90.00, 129.57, 90.00

Refinement procedure

Resolution	28.560 - 1.770
R-factor	0.183
Rwork	0.183
R-free	0.19830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.948
Data reduction software	XDS
Data scaling software	FAST_DP
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.560	1.810
High resolution limit [Å]	1.770	1.770
Rmerge	0.074	0.670
Number of reflections	82849	5776
<I/σ(I)>	12	1.9
Completeness [%]	99.5	94.4
Redundancy	5.7	5.5
CC(1/2)	0.996	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	Conditions: 0.3 mM ApaH (10 mg/mL), 1 mM DTT, 10 mM MgCl2, 25 mM Hepes (pH 7.5), 0.2 M NaCl. Well solution: 0.1 M Bis-tris (pH 6.5), 0.3 M Sodium potassium tartrate, 18% PEG3350.