7SIR

Crystal Structure of UDP-N-acetylmuramoylalanine-D-glutamate ligase from Acinetobacter baumannii AB5075-UW

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-09-16
Detector	RAYONIX MX-300
Wavelength(s)	0.9787
Spacegroup name	P 21 21 21
Unit cell lengths	59.170, 86.240, 94.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.150 - 1.650
R-factor	0.1685
Rwork	0.168
R-free	0.19210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a5f in three domains as per Morda
RMSD bond length	0.007
RMSD bond angle	0.921
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.20rc1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.053	0.044	0.513
Rmeas	0.057	0.048	0.559
Number of reflections	58267	731	4163
<I/σ(I)>	20.98	39.66	3.29
Completeness [%]	99.2	97.6	96.8
Redundancy	7.233	6.029	6.279
CC(1/2)	0.999	0.997	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	287	Rigaku Reagens JCSG+ screen, condition A5: 200mM Magnesiumformate, 20% (w/V) PEG 3350: AcbaC.17938.a.B1 at 40mg/ml: tray 321638 a4b: cryo: 20% EG: puck pxu9-10.