9UY2

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

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	2023-09-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	75.781, 114.709, 99.206
Unit cell angles	90.00, 90.58, 90.00

Refinement procedure

Resolution	30.194 - 2.819
R-factor	0.193476026218
Rwork	0.191
R-free	0.23247
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.639
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.920
High resolution limit [Å]	2.819	2.820
Rmerge	0.145	0.969
Number of reflections	40932	2390
<I/σ(I)>	15.09
Completeness [%]	99.9
Redundancy	6.49
CC(1/2)	0.998	0.689

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.1 M Sodium chloride, 0.1 M BICINE pH8.8, 15% v/v Polyethylene glycol monomethyl ether 550