2QCV

CRYSTAL STRUCTURE OF a putative 5-dehydro-2-deoxygluconokinase (IOLC) FROM BACILLUS HALODURANS C-125 AT 1.90 A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-06-04
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97901
Spacegroup name	P 64 2 2
Unit cell lengths	194.001, 194.001, 48.083
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.161 - 1.900
R-factor	0.176
Rwork	0.175
R-free	0.19600
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.543
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.161	29.161	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.093	0.056	0.671
Total number of observations		4795	22245
Number of reflections	42457
<I/σ(I)>	4.8	10.2	1
Completeness [%]	100.0	97.3	99.8
Redundancy	10.4	8.6	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	NANODROP, 0.2M MgCl2, 50.0% PEG 200, 0.1M Cacodylate pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K