7O1I

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme alpha-E141A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9720
Spacegroup name	C 2 2 21
Unit cell lengths	102.016, 205.868, 133.804
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.040 - 2.300
R-factor	0.2375
Rwork	0.237
R-free	0.25950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b3h
RMSD bond length	0.002
RMSD bond angle	0.456
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]	48.040	2.440
High resolution limit [Å]	2.300	2.300
Number of reflections	62420	4328
<I/σ(I)>	8.81
Completeness [%]	99.3
Redundancy	11.5
CC(1/2)	0.997	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	295	2 M Ammonium Sulfate, 0.1M MES pH 5.5