4OHU

Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT92

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-05
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 21 21 21
Unit cell lengths	72.845, 90.486, 161.825
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.634 - 1.598
R-factor	0.1719
Rwork	0.171
R-free	0.18820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x23
RMSD bond length	0.006
RMSD bond angle	1.231
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.084	0.064	0.312
Number of reflections	139879
<I/σ(I)>	15.7
Completeness [%]	98.8	98.2	95.2
Redundancy	7.1	7.2	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	298	100 mM Bis-tris, 200 mM NaCl, 14% PEG 3350, 4% DMSO, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K