9DQF

Crystal structure of bifunctional GlmU from Staphylococcus aureus NCTC 8325 complexed with acetyl CoA and citrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	H 3 2
Unit cell lengths	95.980, 95.980, 277.827
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.100 - 1.900
R-factor	0.2001
Rwork	0.198
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.913
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.300	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.145	2.602
Rmeas	0.149	2.666
Rpim	0.033	0.580
Total number of observations	792650	52327
Number of reflections	39299	2491
<I/σ(I)>	13.6	1.4
Completeness [%]	100.0
Redundancy	20.2	21
CC(1/2)	0.999	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	0.2M lithium citrate tribasic tetrahydrate, 15 - 20% PEG3350