5UGT

Crystal structure of M. tuberculosis InhA inhibited by PT504

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	2014-06-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	I 1 2 1
Unit cell lengths	87.924, 92.785, 180.426
Unit cell angles	90.00, 97.26, 90.00

Refinement procedure

Resolution	46.580 - 2.600
R-factor	0.21213
Rwork	0.211
R-free	0.23947
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x23
RMSD bond length	0.017
RMSD bond angle	1.983
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.580	2.700
High resolution limit [Å]	2.600	2.600
Rmerge	0.141
Rpim	0.089
Number of reflections	43766	4566
<I/σ(I)>	7.9
Completeness [%]	98.6	98.5
Redundancy	3.5	3.6
CC(1/2)	0.994	0.299

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	2 M sodium acetate, pH 7.0