6SQL

Crystal structure of M. tuberculosis InhA in complex with NAD+ and N-(3-(aminomethyl)phenyl)-5-chloro-3-methylbenzo[b]thiophene-2-sulfonamide

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	2016-04-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97623
Spacegroup name	P 62 2 2
Unit cell lengths	97.931, 97.931, 139.954
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	84.800 - 2.350
R-factor	0.1642
Rwork	0.162
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b35
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.800	84.800	2.480
High resolution limit [Å]	2.350	7.440	2.350
Rmerge	0.358	0.111	2.126
Rmeas	0.369	0.115	2.183
Rpim	0.085	0.029	0.490
Total number of observations		9791	47644
Number of reflections	17416	654	2437
<I/σ(I)>	11.9	25.3	3.8
Completeness [%]	99.0	100	99.9
Redundancy	18.3	15	19.6
CC(1/2)	0.989	0.996	0.900

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