8OPY

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-B-DNQ

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	2017-08-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8950
Spacegroup name	C 1 2 1
Unit cell lengths	249.825, 134.532, 118.838
Unit cell angles	90.00, 110.82, 90.00

Refinement procedure

Resolution	47.010 - 2.450
R-factor	0.2113
Rwork	0.211
R-free	0.24350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b3h
RMSD bond length	0.003
RMSD bond angle	0.505
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]	48.210	2.590
High resolution limit [Å]	2.450	2.450
Number of reflections	133151	20542
<I/σ(I)>	7.42
Completeness [%]	98.2
Redundancy	3.8
CC(1/2)	0.995	0.530

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