3PF9

Crystal structure of the Lactobacillus johnsonii cinnamoyl esterase LJ0536 S106A mutant

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 2 2 21
Unit cell lengths	72.740, 85.702, 81.889
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.750
R-factor	0.14455
Rwork	0.142
R-free	0.19941
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Crystal structure of the Lactobacillus johnsonii cinnamoyl esterase LJ0536
RMSD bond length	0.025
RMSD bond angle	1.843
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	1.780
High resolution limit [Å]	1.750	4.750	1.750
Number of reflections	26002
<I/σ(I)>	37.87	60.88	3.75
Completeness [%]	99.1	98.6	96.1
Redundancy	5.4	5.3	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1 M sodium cacodylate pH 6.5, 0.2 M calcium acetate, 9% PEG8K, VAPOR DIFFUSION, SITTING DROP, temperature 298K