8G6P

Crystal structure of Mycobacterium thermoresistibile MurE in complex with ADP and 2,6-Diaminopimelic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRIUS BEAMLINE MANACA
Synchrotron site	LNLS SIRIUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9772
Spacegroup name	P 43 21 2
Unit cell lengths	62.792, 62.792, 238.267
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.400 - 1.450
R-factor	0.1709
Rwork	0.170
R-free	0.18990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.894
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	MOLREP
Refinement software	PHENIX (1.10.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.650	1.480
High resolution limit [Å]	1.450	1.450
Rmerge	0.122	2.068
Rmeas	0.124	2.115
Rpim	0.024	0.438
Total number of observations		97415
Number of reflections	85597	4330
<I/σ(I)>	19.2	1.7
Completeness [%]	99.7
Redundancy	25.6	22.5
CC(1/2)	1.000	0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298.15	PEG 8000, magnesium chloride, TRIS pH 8.5