4OXY

Substrate-binding loop movement with inhibitor PT10 in the tetrameric 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	2009-03-06
Detector	ADSC QUANTUM 210
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	88.826, 91.076, 148.911
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.547 - 2.350
R-factor	0.1689
Rwork	0.166
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x23
RMSD bond length	0.007
RMSD bond angle	1.136
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	2.390
High resolution limit [Å]	2.350	6.370	2.350
Rmerge	0.080	0.041	0.361
Total number of observations	365630
Number of reflections	51056
<I/σ(I)>	11
Completeness [%]	100.0	99.8	100
Redundancy	7.2	6.8	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	250 mM ammonium acetate, 14% PEG 4000, 6% DMSO