4KIU

Design and structural analysis of aromatic inhibitors of type II dehydroquinate dehydratase from Mycobacterium tuberculosis - compound 49d [5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-15
Detector	MAR CCD 165 mm
Wavelength(s)	0.97910
Spacegroup name	P 1 21 1
Unit cell lengths	96.410, 139.150, 143.290
Unit cell angles	90.00, 96.60, 90.00

Refinement procedure

Resolution	45.280 - 2.400
R-factor	0.1939
Rwork	0.190
R-free	0.26460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.831
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	AMoRE
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	142.722	47.056	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge		0.037	0.867
Total number of observations		16727	49885
Number of reflections	142809
<I/σ(I)>	5.8	15.9	0.7
Completeness [%]	97.2	99.6	93.5
Redundancy	2.8	3.5	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.8	298	0.15M KBr, 30% 5000mme, pH 7.8, VAPOR DIFFUSION, temperature 298K