4C01

Complete crystal structure of carboxylesterase Cest-2923 (lp_2923) from Lactobacillus plantarum WCFS1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Spacegroup name	C 1 2 1
Unit cell lengths	244.886, 141.385, 82.695
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.205 - 2.300
R-factor	0.228
Rwork	0.225
R-free	0.27920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d3n
RMSD bond length	0.008
RMSD bond angle	1.163
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.140	0.660
Number of reflections	124688
<I/σ(I)>	143.2	46.5
Completeness [%]	99.9	100
Redundancy	4.1	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.6		1.7 M AMMONIUM SULPHATE, 0.15 M SODIUM ACETATE, PH 4.6