7Q2G

mycolic acid methyltransferase Hma (MmaA4) from Mycobac-terium tuberculosis in complex with ZT726

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.93930
Spacegroup name	P 31 2 1
Unit cell lengths	57.060, 57.060, 205.930
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.140 - 2.000
R-factor	0.19562
Rwork	0.193
R-free	0.25382
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2fk7
RMSD bond length	0.008
RMSD bond angle	1.226
Data reduction software	XDS
Data scaling software	XDS
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.100	2.120
High resolution limit [Å]	2.000	2.000
Rmeas	0.099	1.437
Number of reflections	27352	4359
<I/σ(I)>	11.39
Completeness [%]	99.9	99.9
Redundancy	7.46	7.6
CC(1/2)	0.996	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	285	BisTris 50 mM, PEG 3350 4% (w/v), pH 6.5