1JDJ

CRYSTAL STRUCTURE OF LEISHMANIA MEXICANA GLYCEROL-3-PHOSPHATE DEHYDROGENASE IN COMPLEX WITH 2-FLUORO-6-CHLOROPURINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	125
Detector technology	CCD
Collection date	2001-03-01
Detector	CUSTOM-MADE
Wavelength(s)	0.979
Spacegroup name	P 41 21 2
Unit cell lengths	70.300, 70.300, 210.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.208
Rwork	0.208
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1evy
RMSD bond length	0.005
RMSD bond angle	1.140
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.064	0.180 *
Total number of observations	196124 *
Number of reflections	27686
<I/σ(I)>	27	7.6
Completeness [%]	99.1	91.6
Redundancy	7.1 *	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	298	0.9 M sodium citrate, 50 mM TEA pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium citrate	0.8-0.9 (M)