6SQB

Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-(3-chlorophenyl)propanoic 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	97.829, 97.829, 140.590
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	84.720 - 1.774
R-factor	0.1567
Rwork	0.156
R-free	0.17370
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]	84.722	84.720	2.050
High resolution limit [Å]	1.770	3.550	1.770
Rmerge	0.086	0.037	0.770
Rmeas	0.087	0.038	0.785
Rpim	0.017	0.008	0.149
Total number of observations		124250	365696
Number of reflections	39125	5232	13427
<I/σ(I)>	28.3	81.5	4.8
Completeness [%]	99.9	99.8	100
Redundancy	26.2	23.7	27.2
CC(1/2)	0.999	0.999	0.970

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