1N1E

Crystal structure of Leishmania mexicana Glycerol-3-phosphate dehydrogenase complexed with DHAP and NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	150
Detector technology	CCD
Collection date	2002-02-15
Detector	ADSC QUANTUM 4
Wavelength(s)	0.979
Spacegroup name	P 65
Unit cell lengths	77.745, 77.745, 266.631
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 * - 1.900
R-factor	0.17449
Rwork	0.173
R-free	0.19800 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012 *
RMSD bond angle	1.350 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.063	0.306
Total number of observations	793825 *
Number of reflections	66338 *
<I/σ(I)>	19.2	2.1
Completeness [%]	92.3 *	61.5
Redundancy	12	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2 *	20 *	PEG 8000, ammonium sulfate, cacodylate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	30 (%(w/v))
10	1	drop	NAD+	100 (mM)
2	1	reservoir	ammonium sulfate	0.2 (M)
3	1	reservoir	sodium cacodylate	0.1 (M)	pH6.5
4	1	drop	protein	4 (mg/ml)
5	1	drop	TEA	20 (mM)	pH7.2
6	1	drop	dithiothreitol	4 (mM)
7	1	drop	EDTA	1 (mM)
8	1	drop	Pefabloc	0.5 (mM)
9	1	drop	DHAP	100 (mM)