5OIN

InhA (T2A mutant) complexed with N-(1-(pyrimidin-2-yl)piperidin-4-yl)acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	92.070, 101.080, 186.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.600 - 2.820
R-factor	0.161
Rwork	0.160
R-free	0.18600
RMSD bond length	0.010
RMSD bond angle	1.100
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]	82.600	2.890
High resolution limit [Å]	2.820	2.820
Rmerge	0.123	2.080
Number of reflections	42892	3145
<I/σ(I)>	11.3
Completeness [%]	100.0	100
Redundancy	6.6	6.6
CC(1/2)	0.998	0.474

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.