8A1O

Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with acrylamide analogue 8

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	2020-07-02
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 2
Unit cell lengths	76.870, 93.000, 61.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.500 - 1.950
R-factor	0.1901
Rwork	0.188
R-free	0.22470
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 (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.500	46.500	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.066	0.025	0.552
Number of reflections	31561	427	2343
<I/σ(I)>	24.2	63.7	4.1
Completeness [%]	96.3	98.4	98.2
Redundancy	12.6	11.5	12.3
CC(1/2)	0.998	0.998	0.927

Crystallization Conditions

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