3F5S

CRYSTAL STRUCTURE OF putatitve short chain dehydrogenase from Shigella flexneri 2a str. 301

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	2008-10-22
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	53.993, 67.414, 65.031
Unit cell angles	90.00, 108.69, 90.00

Refinement procedure

Resolution	7.990 - 1.360
R-factor	0.185
Rwork	0.184
R-free	0.20800
RMSD bond length	0.012
RMSD bond angle	1.463
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	RESOLVE (2.13)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.390
High resolution limit [Å]	1.340	2.890	1.340
Rmerge	0.064	0.038	0.452
Number of reflections	184342
<I/σ(I)>	25.921
Completeness [%]	94.3	94.7	77.7
Redundancy	3.5	3.6	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	30% PEG4000, 0.1M tris-hcl, 0.2 sodium acetate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K