5UGS

Crystal structure of M. tuberculosis InhA inhibited by PT501

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 2 21
Unit cell lengths	91.920, 130.359, 176.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.300 - 2.800
R-factor	0.20786
Rwork	0.206
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x23
RMSD bond length	0.016
RMSD bond angle	1.665
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.300	2.890
High resolution limit [Å]	2.800	2.800
Rmerge	0.129	0.629
Number of reflections	52514
<I/σ(I)>	9.1	1.9
Completeness [%]	99.5	98.9
Redundancy	3.7	3.9
CC(1/2)		0.587

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.1 M Tris/HCl, pH 8.0; 2.5 M NaCl