8OPX

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Trehalose (Fragment-B-TRE)

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	2016-11-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8950
Spacegroup name	C 1 2 1
Unit cell lengths	248.410, 135.164, 119.158
Unit cell angles	90.00, 110.56, 90.00

Refinement procedure

Resolution	48.370 - 2.900
R-factor	0.2
Rwork	0.199
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.480
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.370	3.070
High resolution limit [Å]	2.900	2.900
Number of reflections	80301	12801
<I/σ(I)>	10.24
Completeness [%]	97.7
Redundancy	3.9
CC(1/2)	0.994	0.639

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	2 M Ammonium Sulfate, 0.1M Tris pH 8.5