2IEB

Crystal Structure of Isoniazid-resistant S94A ENOYL-ACP(COA) Reductase Mutant Enzyme from MYCOBACTERIUM TUBERCULOSIS in Complex with NADH-INH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-22
Detector	MAR CCD 130 mm
Wavelength(s)	1.427
Spacegroup name	P 62 2 2
Unit cell lengths	96.830, 96.830, 136.418
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.640 - 2.200
R-factor	0.187
Rwork	0.187
R-free	0.24044
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zid
RMSD bond length	0.020
RMSD bond angle	2.312
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.640	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.095	0.774
Number of reflections	19782
Completeness [%]	99.9	99.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	0.05 M SODIUM CITRATE, 0.05 M HEPES, 8-15% 2-METHYL-2-4-PENTANEDIOL (MPD), PH 7.2., VAPOR DIFFUSION, HANGING DROP, temperature 293K