4JAO

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

Experimental procedure

Experimental method	MAD
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	2007-07-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979, 0.97179
Spacegroup name	P 1 21 1
Unit cell lengths	71.123, 48.426, 189.694
Unit cell angles	90.00, 97.25, 90.00

Refinement procedure

Resolution	47.040 - 2.050
R-factor	0.214
Rwork	0.211
R-free	0.27100
Structure solution method	MAD
RMSD bond length	0.009
RMSD bond angle	1.327
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	PHENIX ((phenix.refine: 1.7.2_869))

Data quality characteristics

	Overall
Low resolution limit [Å]	47.040
High resolution limit [Å]	2.050
Number of reflections	63039
Completeness [%]	92.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	289	0.1 M sodium acetate trihydrate, 5.6% PEG 4000, 10% isopropanol, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 289K