8OPW

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Caffeine (Fragment-B-51)

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	2017-08-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8950
Spacegroup name	C 1 2 1
Unit cell lengths	249.512, 134.500, 118.978
Unit cell angles	90.00, 110.86, 90.00

Refinement procedure

Resolution	48.190 - 2.520
R-factor	0.2052
Rwork	0.205
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.463
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.190	2.670
High resolution limit [Å]	2.510	2.510
Number of reflections	121668	17971
<I/σ(I)>	6
Completeness [%]	97.5
Redundancy	3.8
CC(1/2)	0.990	0.144

Crystallization Conditions

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