6TQ3

Alcohol dehydrogenase from Candida magnoliae DSMZ 70638 (ADHA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97900
Spacegroup name	P 1 21 1
Unit cell lengths	52.505, 87.245, 102.922
Unit cell angles	90.00, 101.65, 90.00

Refinement procedure

Resolution	44.000 - 2.000
R-factor	0.1962
Rwork	0.195
R-free	0.24990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mln
RMSD bond length	0.017
RMSD bond angle	1.843
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	44.300	2.050
High resolution limit [Å]	2.000	8.000	2.000
Rmerge	0.070	0.021	0.720
Rmeas	0.079	0.023	0.817
Rpim	0.035	0.010	0.380
Number of reflections	61616	722	4486
<I/σ(I)>	14.3
Completeness [%]	99.7	99	98.6
Redundancy	4.8	4.7	4.5
CC(1/2)	0.999	0.999	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	20% w/v PEG 3350, 0.2 M sodium citrate