6SQ5

Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-[3-(trifluoromethyl)phenyl]prop-2-enoic 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)	0.97625
Spacegroup name	P 62 2 2
Unit cell lengths	97.533, 97.533, 140.229
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	72.354 - 1.840
R-factor	0.1637
Rwork	0.163
R-free	0.18220
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]	140.230	140.230	2.050
High resolution limit [Å]	1.837	4.110	1.840
Rmerge	0.062	0.040	0.974
Rmeas	0.063	0.041	1.000
Rpim	0.015	0.010	0.223
Total number of observations		60280	192608
Number of reflections	35046	3429	9753
<I/σ(I)>	26.4	70.7	3.8
Completeness [%]	100.0	100	100
Redundancy	19.4	17.6	19.7
CC(1/2)	0.999	0.999	0.952

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