3G1T

CRYSTAL STRUCTURE OF short chain dehydrogenase from Salmonella enterica subsp. enterica serovar Typhi str. CT18

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-01-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 65 2 2
Unit cell lengths	48.400, 48.400, 380.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.700
R-factor	0.188
Rwork	0.185
R-free	0.23200
Structure solution method	SAD
RMSD bond length	0.026
RMSD bond angle	2.050
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.133	0.063	0.642
Number of reflections	54881
<I/σ(I)>	45
Completeness [%]	99.6	99.3	93.5
Redundancy	20.1	21.7	9.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.2 M MgCl2, 0.1 M bis-tris, 25% PEG3350, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K