2XWL

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	110
Detector technology	CCD
Collection date	2010-02-10
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	45.330, 72.980, 117.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.950 - 1.490
R-factor	0.186
Rwork	0.185
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vgt
RMSD bond length	0.008
RMSD bond angle	1.290
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]	38.500	1.570
High resolution limit [Å]	1.490	1.490
Rmerge	0.060	0.410
Number of reflections	64486
<I/σ(I)>	18.6	5.3
Completeness [%]	99.6	99.5
Redundancy	7.6	7.5

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 40 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 8000, 20% (V/V) ETHYLENE GLYCOL, 0.03 M EACH OF DIETHYLENEGLYCOL, TRIETHYLENEGLYCOL, TETRAETHYLENEGLYCOL, PENTAETHYLENEGLYCOL AND 0.1 M MES/IMIDAZOLE BUFFERS PH 6.5)