3OF2

Crystal structure of InhA_T266D:NADH complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Wavelength(s)	0.97947
Spacegroup name	P 62 2 2
Unit cell lengths	98.366, 98.366, 139.887
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.900 - 2.000
R-factor	0.177
Rwork	0.176
R-free	0.20330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.094
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX ((phenix.refine: 1.6.1_357))

Data quality characteristics

	Overall
Low resolution limit [Å]	40.900
High resolution limit [Å]	1.750
Number of reflections	26887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	291	100 mM Hepes 7.2, 50 mM sodium citrate 6.5, 8-12% MPD, 4% DMSO , VAPOR DIFFUSION, HANGING DROP, temperature 291K