1KC3

Crystal structure of dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) in complex with NADPH and dTDP-L-rhamnose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	1999-08-27
Detector	ADSC QUANTUM 4
Wavelength(s)	0.934
Spacegroup name	P 21 21 2
Unit cell lengths	47.980, 72.261, 82.682
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.870 - 2.700
R-factor	0.196
Rwork	0.191
R-free	0.28900 *
Structure solution method	MAD
RMSD bond length	0.024
RMSD bond angle	2.280 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.750	2.770
High resolution limit [Å]	2.700	2.700
Rmerge	0.105	0.377
Total number of observations	28521 *
Number of reflections	7905
<I/σ(I)>	3.8	1.8
Completeness [%]	99.1	99.3
Redundancy	3.5	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1 *	298	HEPES, PEG-MME 5000, MgCl2, pH 6.8, VAPOR DIFFUSION, SITTING DROP at 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	22 (%(w/v))
2	1	reservoir	HEPES	0.1 (M)	pH7.1
3	1	reservoir		0.2 (M)
4	1	reservoir	dithiothreitol	4 (mM)
5	1	reservoir	NADPH	2.5 (mM)