3QM1

CRYSTAL STRUCTURE OF THE LACTOBACILLUS JOHNSONII CINNAMOYL ESTERASE LJ0536 S106A MUTANT IN COMPLEX WITH ETHYLFERULATE, Form II

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	2010-12-08
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	71.872, 85.396, 81.142
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.067 - 1.817
R-factor	0.1491
Rwork	0.147
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB code 3PF8
RMSD bond length	0.016
RMSD bond angle	1.710
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.800	23.800	1.850
High resolution limit [Å]	1.820	4.930	1.820
Number of reflections	22853
<I/σ(I)>	27.56	54.62	3.18
Completeness [%]	100.0	100	99.99
Redundancy	6.1	6	4.8

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, 24% PEG3350, 25 mM ethyl ferulate, 1/10 V8 protease, VAPOR DIFFUSION, SITTING DROP, temperature 298K