8PWZ

Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadBD from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 65 2 2
Unit cell lengths	96.646, 96.646, 143.921
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.566 - 2.002
R-factor	0.250484525568
Rwork	0.246
R-free	0.29046
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.762
Data reduction software	XDS
Data scaling software	STARANISO (2.3.24)
Phasing software	PHASER (version 2.5.6)
Refinement software	PHENIX (1.9_1692+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.698	2.216
High resolution limit [Å]	1.892	1.892
Rmerge	0.056	1.247
Rmeas	0.057	1.112
Rpim	0.014	0.287
Number of reflections	14207	711
<I/σ(I)>	27.3	2.4
Completeness [%]	94.7	75.6
Redundancy	18.6	14.8
CC(1/2)	0.999	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	285	0,1 M NaCacodylate pH 6,5, 40% MPD and 5% PEG 8k