2H9I

Mycobacterium tuberculosis InhA bound with ETH-NAD adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	121
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97
Spacegroup name	P 62 2 2
Unit cell lengths	97.934, 97.934, 140.420
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.980 - 2.200
R-factor	0.237
Rwork	0.233
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eny
RMSD bond length	0.007
RMSD bond angle	1.300
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.200	2.200
Number of reflections	20969
Completeness [%]	99.9	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	12% MDP, 4% DMSO, 0.1M Hepes, 0.025M Sodium Citrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K