4OXK

Multiple binding modes of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA within a tetramer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-06
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	89.265, 97.443, 182.576
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.074 - 1.843
R-factor	0.1591
Rwork	0.158
R-free	0.17700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x23
RMSD bond length	0.007
RMSD bond angle	1.192
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.880
High resolution limit [Å]	1.843	5.020	1.843
Rmerge	0.110	0.059	0.569
Total number of observations	903180
Number of reflections	137078
<I/σ(I)>	10.8
Completeness [%]	99.9	98.4	99.7
Redundancy	6.6	6.7	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	100 mM HEPES pH 8.0, 32% Jeffamine ED-2001 pH 7.0