8D84

E. faecium MurAA in complex with UDP-N-acetylmuramic acid (UNAM) and a covalent adduct of PEP with Cys119

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2018-11-01
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 2 21 21
Unit cell lengths	146.865, 168.376, 316.198
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.810 - 2.650
R-factor	0.24195
Rwork	0.241
R-free	0.26067
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r38
RMSD bond length	0.007
RMSD bond angle	1.311
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0350)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.810	2.749
High resolution limit [Å]	2.650	2.650
Rmerge	0.236	3.063
Number of reflections	225455	22047
<I/σ(I)>	11.32	0.93
Completeness [%]	99.8
Redundancy	15.1
CC(1/2)	0.997	0.368

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.1 M DL-Malic acid pH 7.0