4OIM

Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT119 in 2.4 M acetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-20
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	I 41 2 2
Unit cell lengths	90.622, 90.622, 182.634
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.311 - 1.848
R-factor	0.1716
Rwork	0.170
R-free	0.19810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x23
RMSD bond length	0.007
RMSD bond angle	1.143
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	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.062	0.033	0.680
Number of reflections	32854
<I/σ(I)>	13.9
Completeness [%]	99.8	97.4	100
Redundancy	14.1	13.1	13.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	2.4 M sodium acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K