2AQ7

Structure-activity relationships at the 5-posiiton of thiolactomycin: an intact 5(R)-isoprene unit is required for activity against the condensing enzymes from Mycobacterium tuberculosis and Escherichia coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	170
Detector technology	CCD
Collection date	2005-06-16
Detector	MARRESEARCH
Wavelength(s)	0.97926
Spacegroup name	P 21 21 21
Unit cell lengths	59.118, 138.997, 212.458
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.780 - 2.300
R-factor	0.184
Rwork	0.182
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fj4
RMSD bond length	0.008
RMSD bond angle	1.138
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.092	0.152
Number of reflections	75836
<I/σ(I)>	6	4.6
Completeness [%]	96.5	87.2
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290	1.9 M Ammonium Sulfate, 0.1 M HEPES pH 7.5, 2% PEG400, VAPOR DIFFUSION, HANGING DROP, temperature 290K