5ICR

2.25 Angstrom Resolution Crystal Structure of Fatty-Acid-CoA Ligase (FadD32) from Mycobacterium smegmatis 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-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	90.294, 153.561, 201.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.860 - 2.250
R-factor	0.17494
Rwork	0.173
R-free	0.21907
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hm3
RMSD bond length	0.011
RMSD bond angle	1.554
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.081	0.699
Number of reflections	133115
<I/σ(I)>	24.1	3.1
Completeness [%]	100.0	100
Redundancy	7.5	7.5
CC(1/2)	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	Protein: 15.2mg/ml, 0.01M Tris-HCL buffer pH(8.3), 0.5mM TCEP; Screen: PACT (G6), 0.2M Sodium formate, 0.1M Bis-Tris propane pH 7.5, 20%(w/v) PEG 3350.