4LHS

Crystal structure of a putative GDSL-like lipase (BACOVA_00914) from Bacteroides ovatus ATCC 8483 at 1.40 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-14
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	C 1 2 1
Unit cell lengths	87.890, 71.573, 63.102
Unit cell angles	90.00, 125.89, 90.00

Refinement procedure

Resolution	29.317 - 1.400
R-factor	0.128
Rwork	0.126
R-free	0.16370
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.558
Data reduction software	XDS
Data scaling software	XSCALE (December 29, 2011)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.317	29.317	1.450
High resolution limit [Å]	1.400	3.010	1.400
Rmerge	0.066	0.034	0.618
Number of reflections	61438	11434	12167
<I/σ(I)>	8.87	20	2
Completeness [%]	98.1	91.8	98.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.0500M lithium sulfate, 10.00% Glycerol, 30.00% polyethylene glycol 600, 0.1M HEPES pH 7.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K