4EEZ

Crystal Structure of Lactococcus lactis Alcohol Dehydrogenase variant RE1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-02-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.954
Spacegroup name	C 2 2 21
Unit cell lengths	124.396, 126.546, 94.225
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.788 - 1.900
R-factor	0.1678
Rwork	0.166
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.026
RMSD bond angle	1.984
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.788	37.788	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.025	0.315
Total number of observations		6195	26709
Number of reflections	57211
<I/σ(I)>	13.8	25	2.5
Completeness [%]	97.7	93.7	97.2
Redundancy	3.4	3.4	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	30% PEG 400, 0.2 M calcium acetate, 0.1 M sodium acetate, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K