8Y21

Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with substrate Palmitoyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2022-09-13
Detector	MAR CCD 165 mm
Wavelength(s)	0.978930
Spacegroup name	P 21 21 21
Unit cell lengths	68.169, 78.303, 109.091
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.950 - 1.691
Rwork	0.229
R-free	0.26550
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.850	1.751
High resolution limit [Å]	1.690	1.691
Rmerge	0.017	0.163
Rmeas	0.024	0.231
Rpim	0.017	0.163
Number of reflections	65768	5380
<I/σ(I)>	24.48	3.66
Completeness [%]	91.5	82.82
Redundancy	2	2
CC(1/2)	0.999	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	300	100 mM HEPES, pH 7.5, 200 mM Ammonium sulfate, 25% PEG 3350