4OOC

Dehydratase domain of the polyketide PpsC from Mycobacterium tuberculosis

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97914, 0.97930
Spacegroup name	P 43 21 2
Unit cell lengths	89.506, 89.506, 159.276
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.380 - 2.700
R-factor	0.2099
Rwork	0.208
R-free	0.25062
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.715
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.381		2.770
High resolution limit [Å]	2.620	7.710	2.620
Rmerge	0.069	0.021	0.958
Number of reflections	19876
<I/σ(I)>	15.52	52.05	1.29
Completeness [%]	97.9	95.7	88.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	293	1.8 M sodium/potassium phosphate pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K
2	VAPOR DIFFUSION, HANGING DROP	6	293	16% PEG8000, 20% glycerol, 0.04 M potassium phosphate monobasic, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K