8V8Y

Crystal Structure of Apo UDP-N-acetylmuramoylalanine--D-glutamate ligase (MurD) from E. coli (Orthorhombic P form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-08
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	58.106, 68.693, 100.473
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.580 - 1.650
R-factor	0.1582
Rwork	0.157
R-free	0.18600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.965
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_5162: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.360	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.069	0.797
Rmeas	0.077	0.886
Rpim	0.034	0.383
Total number of observations	236458	12233
Number of reflections	47702	2372
<I/σ(I)>	12.7	2
Completeness [%]	97.6
Redundancy	5	5.2
CC(1/2)	0.998	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Morpheus A8: 12.5%(v/v) MPD, 12.5%(v/v) PEG 1000, 12.5%(w/v) PEG 3350, 100 mM HEPES/MOPS, pH 7.5, 30 mM MgCl2 and 30 mM CaCl2. EscoA.17938.a.A1.PW39141 at 22.4 mg/mL. Inhibitor added but not bound. plate 13506 well A8 drop 1. Puck: PSL-1803, Cryo: direct