4H16

Crystal Structure of a short chain alcohol dehydrogenase-related dehydrogenase (target ID NYSGRC-011812) from Sinorhizobium meliloti 1021 in space group P6422

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	77
Detector technology	CCD
Collection date	2012-06-29
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 64 2 2
Unit cell lengths	129.200, 129.200, 103.500
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.294 - 2.000
R-factor	0.1636
Rwork	0.163
R-free	0.17810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB Code:
RMSD bond length	0.008
RMSD bond angle	1.078
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.097	0.038	0.884
Number of reflections	65029
<I/σ(I)>	12.7
Completeness [%]	99.6	97.2	100
Redundancy	4.6	4.7	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M Magnesium Chloride 0.1 M HEPES:NaOH pH 7.5, and 30% (v/v) PPG P400, vapor diffusion, sitting drop, temperature 293K, VAPOR DIFFUSION, SITTING DROP