5DZP

Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 2 with carbapenem drug T206 in conformation B

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)	0.97
Spacegroup name	P 1 21 1
Unit cell lengths	61.518, 93.874, 75.318
Unit cell angles	90.00, 92.78, 90.00

Refinement procedure

Resolution	75.230 - 2.190
R-factor	0.18305
Rwork	0.180
R-free	0.24936
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vyn
RMSD bond length	0.017
RMSD bond angle	1.915
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	75.230	50.000	2.240
High resolution limit [Å]	2.190	5.970	2.190
Rmerge	0.120	0.057	0.521
Rmeas	0.130	0.062	0.569
Rpim	0.049	0.024	0.225
Total number of observations	304379
Number of reflections	43836
<I/σ(I)>	6.3
Completeness [%]	99.6	99.6	99
Redundancy	6.9	7.1	6.2
CC(1/2)		0.992	0.900

Crystallization Conditions

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