4RV2

Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-09-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 4 3 2
Unit cell lengths	132.368, 132.368, 132.368
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.730 - 2.700
R-factor	0.2154
Rwork	0.212
R-free	0.28370
Structure solution method	MIR
RMSD bond length	0.012
RMSD bond angle	1.564
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	SHARP
Refinement software	REFMAC (5.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.732	19.732	2.850
High resolution limit [Å]	2.699	8.540	2.700
Rmerge		0.029	0.728
Total number of observations		14014	68257
Number of reflections	11408
<I/σ(I)>	36.2	25	1.1
Completeness [%]	99.7	92	99.6
Redundancy	41.8	35.5	42.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	1.75 M (NH4)2SO4, 0.1 M HEPES, 2% PEG 400, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K