3EF8

Crystal structure of Putative Scytalone Dehydratase (YP_496742.1) from NOVOSPHINGOBIUM AROMATICIVORANS DSM 12444 at 1.50 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-22
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97905
Spacegroup name	H 3
Unit cell lengths	59.851, 59.851, 237.504
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.921 - 1.500
R-factor	0.164
Rwork	0.163
R-free	0.18800
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.683
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SOLVE
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.921	29.930	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.127	0.090	0.818
Total number of observations		5282	21365
Number of reflections	50820
<I/σ(I)>	3.731	5.2	0.8
Completeness [%]	100.0	99.1	99.9
Redundancy	7.6	9.4	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2000M MgCl2, 20.0000% PEG-8000, 0.1M TRIS pH 8.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K