6SQ9

Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-hydroxynaphthalene-2-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-13
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.92
Spacegroup name	P 62 2 2
Unit cell lengths	97.403, 97.403, 140.689
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.024 - 1.750
R-factor	0.1681
Rwork	0.168
R-free	0.17860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b35
Data reduction software	XDS
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.350	84.350	2.020
High resolution limit [Å]	1.746	3.490	1.750
Rmerge	0.085	0.052	0.659
Rmeas	0.087	0.053	0.672
Rpim	0.017	0.011	0.129
Total number of observations		119866	369232
Number of reflections	40716	5438	13985
<I/σ(I)>	22.7	55.3	4.8
Completeness [%]	100.0	100	100
Redundancy	25.1	22	26.4
CC(1/2)	0.999	0.999	0.987

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1 M HEPES pH 7.0 0.1 M sodium acetate 25-30% PEG 400