5LB1

Crystal structure of the Mycobacterium tuberculosis L,D-transpeptidase-2 (LdtMt2) BC-module with thionitrobenzoate (TNB) adduct at the active site cysteine-354

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-08
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.8726
Spacegroup name	P 1
Unit cell lengths	53.368, 53.910, 57.174
Unit cell angles	68.84, 75.03, 88.64

Refinement procedure

Resolution	51.400 - 1.550
R-factor	0.14981
Rwork	0.147
R-free	0.19415
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4huc
RMSD bond length	0.011
RMSD bond angle	1.453
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.400	1.570
High resolution limit [Å]	1.550	1.550
Rmerge	0.065	0.379
Number of reflections	79462
<I/σ(I)>	9.7	1.7
Completeness [%]	95.3	89.6
Redundancy	2	2
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1M MES/Imidazol pH 6.5 0.02M of each carboxylic acid (sodium formate, ammonium acetate, tri-sodium citrate, sodium potassium DL-tartrate, sodium oxamate) 10% PEG 20000 20%PEGMME 550