4OYR

Competition of the small inhibitor PT91 with large fatty acyl substrate of the Mycobacterium tuberculosis enoyl-ACP reductase InhA by induced substrate-binding loop refolding

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	2009-03-06
Detector	ADSC QUANTUM 210
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	74.842, 90.653, 164.436
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.697 - 2.300
R-factor	0.1967
Rwork	0.194
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x23
RMSD bond length	0.007
RMSD bond angle	1.123
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.062	0.028	0.352
Total number of observations	189983
Number of reflections	45551
<I/σ(I)>	12
Completeness [%]	90.1	98.6	86.5
Redundancy	4.2	4.7	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	100 mM ADA, 200 mM ammonium acetate, 16% PEG 4000, 6% DMSO