2AQK

Crystal structure of Isoniazid-resistant S94A Enoyl-ACP(CoA) reductase mutant enzyme from Mycobacterium tuberculosis in complex with NADH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	104
Detector technology	CCD
Collection date	2003-09-12
Detector	MARRESEARCH
Wavelength(s)	1.431
Spacegroup name	P 62 2 2
Unit cell lengths	96.245, 96.245, 138.054
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.290 - 2.300
R-factor	0.19136
Rwork	0.189
R-free	0.24221
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	2.136
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0003)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.676	2.420
High resolution limit [Å]	2.300	2.300
Number of reflections	15559
Completeness [%]	95.5	92.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	0.05M Sodium citrate, 0.05M Hepes, 8-15% 2-Methyl-2-4-pentanediol (MPD), pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K