6SQ7

Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-(4-chloro-3-nitrobenzoyl)benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	P 62 2 2
Unit cell lengths	97.524, 97.524, 140.181
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	84.458 - 1.760
R-factor	0.1565
Rwork	0.156
R-free	0.16360
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]	84.460	84.460	1.960
High resolution limit [Å]	1.757	3.930	1.760
Rmerge	0.067	0.042	0.657
Rmeas	0.068	0.043	0.675
Rpim	0.016	0.010	0.153
Total number of observations		67202	213551
Number of reflections	39915	3889	11123
<I/σ(I)>	24.1	61.4	3.8
Completeness [%]	100.0	100	100
Redundancy	19.1	17.3	19.2
CC(1/2)	0.999	0.999	0.978

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