7O1K

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme alpha-E141A, beta-C92A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	248.936, 134.955, 118.930
Unit cell angles	90.00, 110.41, 90.00

Refinement procedure

Resolution	48.380 - 2.860
R-factor	0.1861
Rwork	0.185
R-free	0.22530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b3h
RMSD bond length	0.003
RMSD bond angle	0.529
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]	48.380	3.040
High resolution limit [Å]	2.860	2.860
Number of reflections	83114	4155
<I/σ(I)>	8.4
Completeness [%]	97.8
Redundancy	3.9
CC(1/2)	0.986	0.545

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	295	2 M Ammonium Sulfate, 0.1M Tea pH 7.5