8A1L

Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with alpha-chloro ketone 2

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	2020-07-31
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	61.756, 94.772, 75.745
Unit cell angles	90.00, 92.90, 90.00

Refinement procedure

Resolution	51.690 - 2.300
R-factor	0.216
Rwork	0.214
R-free	0.24720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rrm
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]	61.500	61.530	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.163	0.055	1.360
Rmeas	0.177	0.061	1.468
Rpim	0.068	0.025	0.549
Number of reflections	38421	1978	1894
<I/σ(I)>	9.8	36.4	0.9
Completeness [%]	99.8	100	100
Redundancy	6.9	6.9	7.2
CC(1/2)	0.970	0.925	0.798

Crystallization Conditions

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