8OPV

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Resveratrol (Fragment-B-H11)

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	2017-04-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8950
Spacegroup name	C 1 2 1
Unit cell lengths	249.689, 134.680, 119.480
Unit cell angles	90.00, 110.56, 90.00

Refinement procedure

Resolution	48.380 - 2.800
R-factor	0.1988
Rwork	0.198
R-free	0.23310
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]	48.380	2.970
High resolution limit [Å]	2.800	2.800
Number of reflections	90705	14436
<I/σ(I)>	6.88
Completeness [%]	99.1
Redundancy	4.8
CC(1/2)	0.988	0.504

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