4OXN

Substrate-like binding mode of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-06
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9,1.1
Spacegroup name	I 21 21 21
Unit cell lengths	88.952, 97.150, 187.009
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.476 - 2.293
R-factor	0.1734
Rwork	0.172
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x23
RMSD bond length	0.008
RMSD bond angle	1.132
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.167	0.092	0.747
Total number of observations	305646
Number of reflections	41571
<I/σ(I)>	5.6
Completeness [%]	100.0	99.8	100
Redundancy	7.4	6.9	7.3

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