2AQB

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER
Temperature [K]	170
Detector technology	CCD
Collection date	2005-07-11
Detector	BRUKER
Spacegroup name	P 21 21 21
Unit cell lengths	59.104, 139.193, 212.326
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.190
R-factor	0.19597
Rwork	0.194
R-free	0.22468
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fj4
RMSD bond length	0.008
RMSD bond angle	1.156
Data reduction software	SAINT ((BRUKER))
Data scaling software	LSCALE ((BRUKER))
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.077	0.182
Number of reflections	90238
<I/σ(I)>	18.6	5
Completeness [%]	99.5	98
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