8BK3

Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with diepoxide ketone 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-06
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	60.933, 95.057, 75.535
Unit cell angles	90.00, 92.60, 90.00

Refinement procedure

Resolution	75.460 - 2.150
R-factor	0.2178
Rwork	0.216
R-free	0.25260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rrm
RMSD bond length	0.005
RMSD bond angle	0.594
Data reduction software	XDS
Data scaling software	xia2
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	75.470	75.520	2.190
High resolution limit [Å]	2.150	5.840	2.150
Rmerge	0.167	0.059	1.351
Rmeas	0.181	0.064	1.490
Rpim	0.068	0.026	0.559
Number of reflections	46881	2421	2307
<I/σ(I)>	10.2	38	1.1
Completeness [%]	100.0	100	99.9
Redundancy	7	7.3	7
CC(1/2)	0.966	0.925	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M Ammonium nitrate, 20% PEG 3350