7O1M

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme alpha-H462A, beta-C92A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-27
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.966
Spacegroup name	C 2 2 21
Unit cell lengths	104.057, 212.370, 134.004
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.080 - 2.890
R-factor	0.2144
Rwork	0.212
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b3h
RMSD bond length	0.002
RMSD bond angle	0.423
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]	46.720	3.070
High resolution limit [Å]	2.890	2.890
Number of reflections	32438	4254
<I/σ(I)>	10.2
Completeness [%]	97.6
Redundancy	4.2
CC(1/2)	0.998	0.597

Crystallization Conditions

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