2IED

CRYSTAL STRUCTURE of ISONIAZID-RESISTANT S94A ENOYL-ACP(COA) REDUCTASE MUTANT ENZYME FROM MYCOBACTERIUM TUBERCULOSIS UNCOMPLEXED

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 1
Unit cell lengths	54.694, 63.517, 65.181
Unit cell angles	97.21, 85.81, 102.87

Refinement procedure

Resolution	42.260 - 2.140
R-factor	0.162
Rwork	0.162
R-free	0.25507
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p44
RMSD bond length	0.023
RMSD bond angle	2.181
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]	45.410	2.260
High resolution limit [Å]	2.140	2.140
Rmerge	0.058	0.290
Number of reflections	44054
<I/σ(I)>		2
Completeness [%]	98.6	85.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	100 mM sodium citrate, pH 5.6, 200 mM ammonium acetate and 20-30% of the PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 293K