5MTQ

Crystal structure of M. tuberculosis InhA inhibited by PT511

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97625
Spacegroup name	P 1 2 1
Unit cell lengths	88.220, 92.450, 181.200
Unit cell angles	90.00, 96.46, 90.00

Refinement procedure

Resolution	45.000 - 2.600
R-factor	0.19234
Rwork	0.191
R-free	0.21326
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x23
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.010	2.650
High resolution limit [Å]	2.600	2.600
Rmerge	0.193
Rpim	0.075
Number of reflections	89324	4544
<I/σ(I)>	8.2
Completeness [%]	100.0	100
Redundancy	7.5	7.5
CC(1/2)	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.6 M sodium acetate, pH 7.0