7O4Q

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in space group C2221 (unliganded)

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	2018-02-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	C 2 2 21
Unit cell lengths	104.087, 204.685, 132.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.450 - 2.100
R-factor	0.1953
Rwork	0.195
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b3h
RMSD bond length	0.002
RMSD bond angle	0.491
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.450	2.220
High resolution limit [Å]	2.100	2.100
Number of reflections	160514	4363
<I/σ(I)>	10.6
Completeness [%]	99.6
Redundancy	6.8
CC(1/2)	0.997	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	295	2M (NH4)2SO4, 100mM MOPS pH 6.5, 10% Ethanol