5E1I

Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 2 with carbapenem drug T210

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.978
Spacegroup name	P 1 21 1
Unit cell lengths	61.183, 93.957, 75.391
Unit cell angles	90.00, 93.04, 90.00

Refinement procedure

Resolution	37.242 - 2.003
R-factor	0.1926
Rwork	0.191
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vyn
RMSD bond length	0.008
RMSD bond angle	1.180
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	37.240	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.090	0.054	0.429
Number of reflections	56440
<I/σ(I)>	10.7
Completeness [%]	98.6	98.7	97.2
Redundancy	7.4	7.2	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	PEG5000MME, Ammonium sulfate