5OIO

InhA (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-ethyl-1,3,4-thiadiazol-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2015-09-15
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54
Spacegroup name	I 21 21 21
Unit cell lengths	91.390, 99.490, 185.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.480 - 2.740
R-factor	0.159
Rwork	0.157
R-free	0.20100
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.840	3.870
High resolution limit [Å]	2.740	2.740
Rmerge	0.112	0.171
Number of reflections	22089	14355
<I/σ(I)>	12.4	8.1
Completeness [%]	97.9	99.1
Redundancy	2.8	2.8
CC(1/2)	0.926	0.843

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	35-42% Ethoxyethanol and 0.1M Mes pH 6.5-6.8. 5% glycerol used as cryoprotectant. Crystals were soaked to obtain ligand complex.