4RQU

Alcohol Dehydrogenase crystal structure in complex with NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	77
Detector technology	CCD
Collection date	2013-01-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 31 2 1
Unit cell lengths	101.150, 101.150, 165.640
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.371 - 2.500
R-factor	0.179
Rwork	0.170
R-free	0.19830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	2.285
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.110	0.298
Number of reflections	33370
<I/σ(I)>	9.9	2.3
Completeness [%]	96.8	82.9
Redundancy	3.7	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	4.8	295	15% (w/v) PEG-3350, 0.1M acetate pH 4.8, EVAPORATION, temperature 295K