3PGV

Crystal structure of a haloacid dehalogenase-like hydrolase (KPN_04322) from Klebsiella pneumoniae subsp. pneumoniae MGH 78578 at 2.39 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-10
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	C 1 2 1
Unit cell lengths	118.569, 61.961, 169.407
Unit cell angles	90.00, 94.19, 90.00

Refinement procedure

Resolution	46.778 - 2.390
R-factor	0.1688
Rwork	0.167
R-free	0.21060
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	0.570
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	BUSTER-TNT (BUSTER 2.8.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.778		2.480
High resolution limit [Å]	2.390	5.120	2.390
Rmerge	0.123	0.071	0.538
Number of reflections	48581	4974	5084
<I/σ(I)>	8.04	16.4	1.8
Completeness [%]	99.2	96.8	99.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	15.0% Glycerol, 8.50% iso-Propanol, 17.0% PEG-4000, 0.1M HEPES pH 7.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K