6SQD

Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-pyrazol-1-ylbenzoic 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	97.605, 97.605, 139.455
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	84.528 - 1.720
R-factor	0.1609
Rwork	0.160
R-free	0.18040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b35
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.530	84.530	1.810
High resolution limit [Å]	1.719	5.430	1.720
Rmerge	0.059	0.043	0.758
Rmeas	0.061	0.044	0.781
Rpim	0.014	0.011	0.184
Total number of observations		26052	107937
Number of reflections	42463	1547	6110
<I/σ(I)>	24.8	58.1	3
Completeness [%]	100.0	100	100
Redundancy	18.9	16.8	17.7
CC(1/2)	0.999	0.999	0.962

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