8OPU

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Sulfamethoxazole (Fragment-B-E1)

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	2017-06-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8950
Spacegroup name	C 1 2 1
Unit cell lengths	248.757, 135.081, 119.741
Unit cell angles	90.00, 110.61, 90.00

Refinement procedure

Resolution	46.590 - 3.040
R-factor	0.2115
Rwork	0.210
R-free	0.24580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b3h
RMSD bond length	0.002
RMSD bond angle	0.412
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.420	3.154
High resolution limit [Å]	3.040	3.045
Number of reflections	70733	6886
<I/σ(I)>	6.48
Completeness [%]	99.4
Redundancy	6.4
CC(1/2)	0.984	0.538

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