3BWX

Crystal structure of an alpha/beta hydrolase (YP_496220.1) from Novosphingobium aromaticivorans DSM 12444 at 1.50 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	2007-11-25
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97908
Spacegroup name	P 21 21 21
Unit cell lengths	44.480, 69.950, 82.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.714 - 1.500
R-factor	0.163
Rwork	0.161
R-free	0.20300
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.671
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.714	27.714	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.105	0.030	0.704
Number of reflections	41517	7918	7266
<I/σ(I)>	7.8	26.7	1.5
Completeness [%]	98.8	99.2	97.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.1	277	NANODROP, 0.2M CaCl2, 20.0% PEG 3350, No Buffer pH 5.1, VAPOR DIFFUSION, SITTING DROP, temperature 277K