1KC1

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Collection date	2001-03-06
Detector	ADSC QUANTUM 4
Wavelength(s)	0.87
Spacegroup name	P 21 21 2
Unit cell lengths	47.723, 72.471, 82.728
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.650 - 2.600
R-factor	0.173
Rwork	0.169
R-free	0.25100
Structure solution method	MAD
RMSD bond length	0.023
RMSD bond angle	2.090 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	SOLVE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.840	2.740
High resolution limit [Å]	2.600	2.600
Rmerge	0.066	0.475
Total number of observations	38031 *
Number of reflections	8506
<I/σ(I)>	7.8	1.6
Completeness [%]	99.1	99.4
Redundancy	4.2	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1 *	298	HEPES, PEG 4000, magnesium chloride, pH 8.0, 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)