1I33

LEISHMANIA MEXICANA GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE IN COMPLEX WITH INHIBITORS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2000-04-16
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	80.521, 393.565, 70.421
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 3.000
R-factor	0.211
Rwork	0.211
R-free	0.26700 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	3.100
High resolution limit [Å]	3.000	3.000
Rmerge	0.068	0.200
Total number of observations	179302 *
Number of reflections	44685
<I/σ(I)>	23.1
Completeness [%]	96.4	89.6
Redundancy	4.01	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.25	298	PEG1000, 100mM TEA, 250 mM NaCl, 5mM DTT, 1mM PMSF, 15mM HEPES, pH 7.25, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	22 (mM)
2	1	drop	dithiothreitol	5 (mM)
3	1	reservoir	PEG1000	28 (%(w/v))
4	1	reservoir	TEA	100 (mM)	pH7.25