3UOG

Crystal structure of putative Alcohol dehydrogenase from Sinorhizobium meliloti 1021

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	149.222, 102.396, 79.018
Unit cell angles	90.00, 118.81, 90.00

Refinement procedure

Resolution	19.730 - 2.200
R-factor	0.209
Rwork	0.207
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2eih
RMSD bond length	0.010
RMSD bond angle	1.524
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.088	0.043	0.799
Number of reflections	91519
<I/σ(I)>	9.3
Completeness [%]	88.0	99	58.9
Redundancy	2.2	2.4	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.2 M lithium sulfate, 0.1 M Tris-HCl, 30% PEG 4000, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K