2XWM

Crystal structure of IspD from Mycobacterium smegmatis in complex with CMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	110
Detector technology	CCD
Collection date	2010-02-10
Detector	ADSC QUANTUM 4r
Spacegroup name	P 21 21 21
Unit cell lengths	45.590, 71.700, 111.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.370 - 1.800
R-factor	0.18185
Rwork	0.180
R-free	0.21529
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.254
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]	28.000	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.090	0.560
Number of reflections	34794
<I/σ(I)>	16.2	3.5
Completeness [%]	99.9	99.9
Redundancy	7	7

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 CMP, 10 MM MGCL2 AND 10 MM ERYTHRITOL) AND 300 NANOLITERS SCREENING/RESERVOIR SOLUTION (10% (W/V) PEG 20,000, 20% (V/V) MONOMETHYL ETHER PEG 550, 0.03M NAF, 0.03M NAI, 0.03M NABR, AND 0.1M MOPS/NA-HEPES, PH 7.5)