5UGU

Crystal structure of M. tuberculosis InhA inhibited by PT506

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	2014-03-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	I 41 2 2
Unit cell lengths	90.655, 90.655, 182.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.720 - 1.950
R-factor	0.16608
Rwork	0.164
R-free	0.21233
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x23
RMSD bond length	0.026
RMSD bond angle	2.393
Data reduction software	XDS
Data scaling software	XDS (5.8.0073)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.720	2.060
High resolution limit [Å]	1.950	1.950
Rmerge	0.125
Number of reflections	28237
<I/σ(I)>	14.6	2
Completeness [%]	100.0	100
Redundancy	13.1	12.8
CC(1/2)		0.415

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	2.4 M sodium acetate, pH 7.0