8Y1Q

Crystal structure of Aquifex aeolicus dUTPase complexed with dUMP.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 41
Unit cell lengths	61.260, 61.260, 112.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.320 - 2.420
R-factor	0.2371
Rwork	0.233
R-free	0.27310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.503
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.21-5207)
Refinement software	PHENIX (1.21-5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.320	2.510
High resolution limit [Å]	2.420	2.420
Number of reflections	15876	1570
<I/σ(I)>	18.1
Completeness [%]	99.9	99.9
Redundancy	15	10.5
CC(1/2)	0.998	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	200 mM magnesium chloride, 100 mM Tris-HCl (pH 8.5), and 25% (w/v) polyethylene glycol 3,350.