4RLU

Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with 2',4,4'-trihydroxychalcone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 41 21 2
Unit cell lengths	82.376, 82.376, 141.509
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.657 - 2.198
R-factor	0.1868
Rwork	0.185
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rlj
RMSD bond length	0.003
RMSD bond angle	0.711
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.198	4.740	2.198
Rmerge	0.060	0.032	0.419
Number of reflections	25514
<I/σ(I)>	14.1
Completeness [%]	99.7	98.5	100
Redundancy	9.3	8.6	9.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	100 mM HEPES, pH 7.5, 26% w/v PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 289K