3VAE

Crystal Structure of M. tuberculosis LD-transpeptidase type 2 with Modified Catalytic Cysteine (C354)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OTHER
Temperature [K]	100
Detector technology	CCD
Collection date	2009
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	I 21 21 21
Unit cell lengths	119.044, 121.223, 122.884
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.840 - 2.800
R-factor	0.1904
Rwork	0.187
R-free	0.25820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.730
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.850
High resolution limit [Å]	2.800	7.470	2.800
Rmerge	0.152	0.059	0.555
Number of reflections	22155
<I/σ(I)>	4.5
Completeness [%]	100.0	100	99.5
Redundancy	7.2	6.9	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M Hepes (pH 7.5), 1 M succinic Acid, 1% (w/v) PEG MME 2000, temperature 298K, VAPOR DIFFUSION, HANGING DROP