7AI3

Crystal structure of MCE domain of Mce4A from Mycobacterium tuberculosis H37Rv

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953
Spacegroup name	P 65
Unit cell lengths	131.202, 131.202, 105.576
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.950 - 2.900
R-factor	0.1966
Rwork	0.195
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SeMet labelled Mce4A
RMSD bond length	0.001
RMSD bond angle	0.414
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.800	3.000
High resolution limit [Å]	2.900	2.900
Rpim	0.060	0.790
Number of reflections	23016	3714
<I/σ(I)>	11	1.4
Completeness [%]	100.0	99.9
Redundancy	15.43	15.57
CC(1/2)	0.990	0.430

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	100 mM Sodium HEPES, 100 mM LiCl2, 20% PEG 400