5E1G

Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 2 with carbapenem drug T208

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	61.283, 93.872, 75.358
Unit cell angles	90.00, 93.08, 90.00

Refinement procedure

Resolution	37.243 - 1.852
R-factor	0.1982
Rwork	0.197
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vyn
RMSD bond length	0.008
RMSD bond angle	1.121
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	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.069	0.038	0.458
Rmeas	0.074	0.041	0.492
Rpim	0.027	0.016	0.181
Total number of observations	517286
Number of reflections	71306
<I/σ(I)>	10.1
Completeness [%]	99.0	99.4	97.8
Redundancy	7.3	7.2	7.2
CC(1/2)		0.997	0.949

Crystallization Conditions

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