5HM3

2.25 Angstrom Resolution Crystal Structure of Long-chain-fatty-acid-AMP Ligase FadD32 from Mycobacterium tuberculosis in complex with Inhibitor 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97875
Spacegroup name	P 21 21 21
Unit cell lengths	62.779, 74.558, 127.762
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.360 - 2.250
R-factor	0.18761
Rwork	0.185
R-free	0.23875
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.521
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.074	0.583
Number of reflections	29261
<I/σ(I)>	18.4	2.8
Completeness [%]	99.9	100
Redundancy	4.9	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	295	Protein: 6.0 mG/mL, 0.1M Pottasium chloride, 0.01 M Tris-HCL buffer pH 8.3, 5% glycerol, and 0.5 mM TCEP; Screen: Cubic Phase I (F10), 2.4 M Na/K phosphate pH 7.6