3PFB

Crystal structure of the Lactobacillus johnsonii cinnamoyl esterase LJ0536 S106A mutant in complex with ethylferulate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-12-15
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	72.260, 83.891, 88.947
Unit cell angles	90.00, 98.21, 90.00

Refinement procedure

Resolution	44.200 - 1.580
R-factor	0.21609
Rwork	0.211
R-free	0.30439
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Crystal structure of the Lactobacillus johnsonii cinnamoyl esterase LJ0536 S106A mutant
RMSD bond length	0.021
RMSD bond angle	1.933
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.610
High resolution limit [Å]	1.580	4.290	1.580
Number of reflections	52487
<I/σ(I)>	31.21	39.3	3.09
Completeness [%]	73.1	85.3	21.6
Redundancy	2	2.1	1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.1 M Tris pH 8.5, 0.2 M ammonium sulphate, 25% PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 298K