4JAP

Crystal Structure of Mycobacterium tuberculosis PKS11 Reveals Intermediates in the Synthesis of Methyl-branched Alkylpyrones

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	120
Detector technology	CCD
Collection date	2008-01-12
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	72.011, 48.627, 193.656
Unit cell angles	90.00, 97.57, 90.00

Refinement procedure

Resolution	44.803 - 1.833
R-factor	0.2368
Rwork	0.234
R-free	0.28900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.354
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	PHENIX ((phenix.refine: 1.7.2_869))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.830
Number of reflections	90986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	0.2 M Sodium iodide, 20% w/v Polyethylene glycol 3350, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K