4A03

Crystal Structure of Mycobacterium tuberculosis DXR in complex with the antibiotic FR900098 and cofactor NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	110
Detector technology	CCD
Collection date	2010-09-17
Detector	ADSC QUANTUM 315r
Spacegroup name	P 43 21 2
Unit cell lengths	110.510, 110.510, 137.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.210 - 1.650
R-factor	0.19067
Rwork	0.189
R-free	0.21607
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2JCZ
RMSD bond length	0.007
RMSD bond angle	1.160
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.6.0060)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.210	1.740
High resolution limit [Å]	1.650	1.650
Rmerge	0.090	0.460
Number of reflections	101922
<I/σ(I)>	14.4	4.6
Completeness [%]	99.8	100
Redundancy	7.8	7.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	SITTING-DROP VAPOR-DIFFUSION METHOD AT 293 K. 10% (W/V) PEG 20000, 20% (V/V) MONOMETHYL ETHER PEG 550, 0.1 M MES/IMIDAZOLE, PH 6.5, AND 0.03 M EACH OF DIETHYLENEGLYCOL, TRIETHYLENEGLYCOL, TETRAETHYLENEGLYCOL AND PENTAETHYLENEGLYCOL.