3PFC

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

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	72.046, 85.402, 80.981
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.649 - 1.750
R-factor	0.1531
Rwork	0.152
R-free	0.17860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Crystal structure of the Lactobacillus johnsonii cinnamoyl esterase LJ0536 S106A mutant
RMSD bond length	0.016
RMSD bond angle	1.677
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

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	25396
<I/σ(I)>	22.2	35.14	2.88
Completeness [%]	99.5	97.3	94
Redundancy	5.8	5.7	5.1

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 lithium sulfate, 30% PEG4K, VAPOR DIFFUSION, SITTING DROP, temperature 298K