9UVP

Crystal structure of UMPK from S. aureus in complex with ATP and U5P

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979021
Spacegroup name	P 41 21 2
Unit cell lengths	72.551, 72.551, 298.059
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.508 - 2.568
R-factor	0.21527205531
Rwork	0.214
R-free	0.24496
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.593
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.660
High resolution limit [Å]	2.568	2.570
Rmerge	0.092	0.300
Number of reflections	25820	1828
<I/σ(I)>	15.43
Completeness [%]	97.0
Redundancy	5.18
CC(1/2)	0.885	0.719

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.2 M Ammonium citrate tribasic pH7.0, 20% w/v Polyethylene glycol 3350, 2 mmol/L Magnesium chloride