8A1J

Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with maleimide analogue 3

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 1 21 1
Unit cell lengths	61.190, 94.010, 75.280
Unit cell angles	90.00, 92.61, 90.00

Refinement procedure

Resolution	41.620 - 2.550
R-factor	0.2371
Rwork	0.236
R-free	0.26840
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]	47.010	47.010	2.610
High resolution limit [Å]	2.540	11.360	2.540
Rmerge	0.241	0.038	1.953
Rmeas	0.262	0.042	2.137
Number of reflections	27561	335	1933
<I/σ(I)>	7.4	28.9	1
Completeness [%]	97.8	98.1	93.1
Redundancy	6.8	6.4	6
CC(1/2)	0.987	0.998	0.625

Crystallization Conditions

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