3BXP

CRYSTAL STRUCTURE OF A PUTATIVE CARBOXYLESTERASE (LP_2923) FROM LACTOBACILLUS PLANTARUM WCFS1 AT 1.70 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	2007-11-19
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97901
Spacegroup name	P 1 21 1
Unit cell lengths	53.595, 94.222, 58.758
Unit cell angles	90.00, 107.47, 90.00

Refinement procedure

Resolution	28.433 - 1.700
R-factor	0.168
Rwork	0.166
R-free	0.19700
Structure solution method	SAD
RMSD bond length	0.017
RMSD bond angle	1.527
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SOLVE
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.433	28.433	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.068	0.047	0.532
Total number of observations		4872	14541
Number of reflections	59209
<I/σ(I)>	6.3	13.1	1.5
Completeness [%]	96.8	97.7	86.4
Redundancy	5	7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	NANODROP, 30.0% 1,2-propanediol, 20.0% PEG 400, 0.1M HEPES pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K