7F8P

Crystal structure of the Mycobacterium tuberculosis L,D-transpeptidase-2 (LdtMt2) with new carbapenem drug T203

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	2016-04-02
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	60.799, 94.278, 75.707
Unit cell angles	90.00, 93.14, 90.00

Refinement procedure

Resolution	30.350 - 1.700
R-factor	0.1659
Rwork	0.165
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5du7
RMSD bond length	0.006
RMSD bond angle	0.969
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.350	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.073	0.738
Rmeas	0.082	0.823
Rpim	0.036	0.364
Number of reflections	2095305	4434
<I/σ(I)>	23.7	3.4
Completeness [%]	97.4	95.9
Redundancy	5	5
CC(1/2)	0.970	0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	20% 5000 MME, 200mM Ammonium sulfate