3WYE

Crystal Structure of chimeric engineered (2S,3S)-butanediol dehydrogenase complexed with NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	95
Detector technology	CCD
Collection date	2013-05-26
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	81.244, 134.617, 87.794
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.279 - 1.580
R-factor	0.1829
Rwork	0.182
R-free	0.19880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.924
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.610
High resolution limit [Å]	1.578	4.290	1.580
Rmerge	0.051	0.044	0.253
Number of reflections	65845
<I/σ(I)>	19.2
Completeness [%]	99.4	99.8	98.5
Redundancy	8.9	12.2	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	293	17% PEG6000, 100mM MES, 15% glycerol, 1% 2-mercaptoethanol, pH 6.4, vapor diffusion, hanging drop, temperature 293K