7AGQ

Structure of the S726F mutant of AcylTransferase domain of Mycocerosic Acid Synthase from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.87260
Spacegroup name	C 2 2 21
Unit cell lengths	151.120, 153.858, 115.385
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.840 - 2.800
R-factor	0.1983
Rwork	0.197
R-free	0.23070
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7agp
RMSD bond length	0.011
RMSD bond angle	1.070
Data reduction software	XDS
Phasing software	REFMAC
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.840	2.970
High resolution limit [Å]	2.800	2.800
Rmerge	0.067	1.220
Rmeas	0.075	1.347
Number of reflections	33365	5288
<I/σ(I)>	17.1	1.3
Completeness [%]	99.7	99.5
Redundancy	5.4	5.5
CC(1/2)	0.999	0.571

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	293	1.1 M sodium succinate 0.1 M sodium acetate buffer