4EEX

Crystal Structure of Lactococcus lactis Alcohol Dehydrogenase

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	123.464, 126.456, 94.352
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.240 - 2.200
R-factor	0.1806
Rwork	0.178
R-free	0.23550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.812
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]	36.148	36.148	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.026	0.431
Total number of observations		3758	15952
Number of reflections	36339
<I/σ(I)>	11.9	23	1.8
Completeness [%]	96.6	95.1	92.8
Redundancy	3.3	3.1	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	30% PEG 400, 0.2 M calcium acetate, 0.1 M sodium acetate, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K