8A1N

Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with fumaryl amide analogue 13

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	2021-02-26
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	60.929, 94.633, 75.356
Unit cell angles	90.00, 92.35, 90.00

Refinement procedure

Resolution	75.290 - 2.050
R-factor	0.1951
Rwork	0.193
R-free	0.23920
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]	75.300	75.350	2.090
High resolution limit [Å]	2.050	5.560	2.050
Rmerge	0.090	0.033	0.821
Rmeas	0.097	0.035	0.889
Rpim	0.037	0.013	0.338
Number of reflections	53680	2741	2674
<I/σ(I)>	13.2	53.7	1.1
Completeness [%]	100.0	99.8	99.9
Redundancy	6.8	7.1	6.8
CC(1/2)	0.999	0.999	0.773

Crystallization Conditions

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