4HV4

2.25 Angstrom resolution crystal structure of UDP-N-acetylmuramate--L-alanine ligase (murC) from Yersinia pestis CO92 in complex with AMP

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	2012-10-25
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	66.534, 78.021, 183.296
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.700 - 2.250
R-factor	0.18184
Rwork	0.179
R-free	0.22437
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2f00
RMSD bond length	0.012
RMSD bond angle	1.589
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.093	0.554
Number of reflections	45997
<I/σ(I)>	17.8	3.68
Completeness [%]	99.3	98.2
Redundancy	6.9	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	Protein 7.4 mg/mL in 10 mM Tris-HCl pH8.3 0.5 M NaCl 5 mM BME, 1 mM ADP, 1 mM MgCl2 Crystallization: The PACT Suite (G7) - 0.2 M Sodium acetate 0.1 M Bis Tris propane pH 7.5 20% (w/v) PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 295K