7TI7

Crystal Structure of UDP-N-acetylmuramoylalanine-D-glutamate ligase from Acinetobacter baumannii AB5075-UW in complex with ADP

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	2021-12-09
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	54.490, 91.820, 106.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.910 - 1.500
R-factor	0.1502
Rwork	0.150
R-free	0.17300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo structure pdb entry 7SIR
RMSD bond length	0.007
RMSD bond angle	0.907
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20-4438)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.062	0.055	0.444
Rmeas	0.066	0.060	0.474
Number of reflections	86055	1056	6268
<I/σ(I)>	19.03	32.25	4.49
Completeness [%]	100.0	97	100
Redundancy	8.094	6.694	8.083
CC(1/2)	0.998	0.994	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	287	Molecular Dimensions Morpheus screen condition a6: 10% (w/V) PEG 8000, 20% (V/V) ethylene gycol: 30mM magnesium chloride and calcium chloride: 100mM MOPS / HEPES pH 7.5: AcbaC.17938.a.B1.PS02380: tray 323738a6: cryo: direct: puck: loi2-1