8A1K

Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with ebsulfur analogue 15

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	2020-07-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	60.977, 95.169, 75.624
Unit cell angles	90.00, 92.35, 90.00

Refinement procedure

Resolution	48.409 - 1.750
R-factor	0.1763
Rwork	0.175
R-free	0.20420
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]	60.900	60.940	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.063	0.028	0.773
Rmeas	0.069	0.030	0.840
Rpim	0.027	0.012	0.326
Number of reflections	86825	4430	4323
<I/σ(I)>	17.7	77.7	1
Completeness [%]	100.0	99.7	100
Redundancy	6.6	7.1	6.6
CC(1/2)	0.997	0.991	0.794

Crystallization Conditions

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