3SWI

E. Cloacae MurA in complex with Enolpyruvyl-UDP-N-acetylgalactosamine and covalent adduct of PEP with CYS115

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2010-05-23
Detector	RIGAKU SATURN 944+
Spacegroup name	I 2 3
Unit cell lengths	137.400, 137.400, 137.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.430 - 2.800
R-factor	0.188
Rwork	0.188
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3su9
RMSD bond length	0.010
RMSD bond angle	1.700
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CNS (1.3)
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.120	0.420
Number of reflections	10689
<I/σ(I)>	18.5	3.8
Completeness [%]	98.8	99.3
Redundancy	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	20 mg/mL MurA, 5 mM UDP-N-ACETYLGALACTOSAMINE, 2.5 mM PEP, 75 mM HEPES, 25 mM Magnesium Chloride, 15% PEG 550 MME, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K