8AHO

Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with cyanamide analogue 31

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	61.250, 94.261, 75.667
Unit cell angles	90.00, 92.69, 90.00

Refinement procedure

Resolution	61.180 - 2.300
R-factor	0.2108
Rwork	0.209
R-free	0.24800
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]	61.180	61.200	2.340
High resolution limit [Å]	2.300	6.230	2.300
Rmerge	0.136	0.046	0.782
Rmeas	0.147	0.050	0.846
Rpim	0.057	0.019	0.319
Number of reflections	74669	1965	1865
<I/σ(I)>	8.9	26.5	1.3
Completeness [%]	99.8	100	98.36
Redundancy	6.9
CC(1/2)	0.890	0.997	0.865

Crystallization Conditions

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