5JFO

Structure of the M.tuberculosis enoyl-reductase InhA in complex with GSK625

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2008-02-20
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.542
Spacegroup name	P 21 21 21
Unit cell lengths	90.161, 104.239, 190.847
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.686 - 2.907
R-factor	0.1988
Rwork	0.197
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eny
RMSD bond length	0.012
RMSD bond angle	1.726
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.7.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.900	6.240	2.900
Rmerge	0.101	0.039	0.866
Total number of observations	152228
Number of reflections	39516
<I/σ(I)>	9.8
Completeness [%]	98.0	98.9	97.9
Redundancy	3.9	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	1.1 M Sodium malonate, 0.1 M Hepes pH 7.0, 0.5% (v/v) Jeffamine ED-2001 pH 7.0