4GSU

Structural basis for the inhibition of Mycobacterium tuberculosis L,D-transpeptidase by meropenem, a drug effective against extensively drug-resistant strains

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-12
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	68.937, 73.433, 104.071
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.18878
Rwork	0.186
R-free	0.23164
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.395
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AutoSol
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.030
High resolution limit [Å]	2.000	2.000
Number of reflections	34693
Completeness [%]	95.5	91.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	296	50.2mM meropenem, 200mM lithium chloride, 20%(w/v) polyethylene glycol 3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 296K