8A1M

Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with maleimide analogue 4

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	61.700, 95.070, 75.450
Unit cell angles	90.00, 92.22, 90.00

Refinement procedure

Resolution	48.660 - 2.300
R-factor	0.2195
Rwork	0.218
R-free	0.24920
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]	48.660	48.660	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.133	0.041	1.219
Number of reflections	38184	452	2851
<I/σ(I)>	9.6	27.5	1.5
Completeness [%]	98.6	98	99.1
Redundancy	6.9	6.2	7
CC(1/2)	0.991	0.993	0.665

Crystallization Conditions

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