8PXY

Crystal structure of the transpeptidase LdtMt2 C354S mutant from Mycobacterium tuberculosis in complex with natural substrate

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	2022-05-13
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 2
Unit cell lengths	76.608, 94.623, 58.794
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.540 - 2.150
R-factor	0.2028
Rwork	0.201
R-free	0.24630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.574
Data reduction software	XDS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.540	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.138	0.987
Rmeas	0.144	1.027
Rpim	0.040	0.279
Number of reflections	23935	1136
<I/σ(I)>	10.8	1.1
Completeness [%]	100.0	97
Redundancy	13.2	13.5
CC(1/2)	0.993	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.1 M HEPES pH 7.0, 25% Jeffamine ED-2001 pH 7.0