2XWN

Crystal structure of IspD from Mycobacterium tuberculosis in complex with CTP and Mg

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	110
Detector technology	CCD
Collection date	2010-06-13
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	44.060, 82.250, 133.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.830 - 2.900
R-factor	0.21065
Rwork	0.208
R-free	0.25337
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.344
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0060)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.000	2.980
High resolution limit [Å]	2.900	2.900
Rmerge	0.130	0.490
Number of reflections	11201
<I/σ(I)>	16.2	4
Completeness [%]	99.2	98.9
Redundancy	7.1	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	SITTING-DROP VAPOR-DIFFUSION METHOD AT 293 K. DROPS WITH 300 NANOLITERS PROTEIN SOLUTION (PROTEIN AT 10 MG/ML IN 20 MM BIS-TRIS-PROPANE, PH 6.5, 0.1 M NACL WITH 10 MM CTP AND 10 MM MGCL2) AND 300 NANOLITERS SCREENING/RESERVOIR SOLUTION (10% (W/V) PEG 20, 000, 20% (V/V) MONOMETHYL ETHER PEG 550, 0.03 M CACL2, 0.03M MGCL2, AND 0.1 M BICINE/TRIZMA BASE, PH 8.5)