6CXX

Horse liver E267H alcohol dehydrogenase complex with 3'-dephosphocoenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2006-07-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	55.210, 73.080, 181.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.260
R-factor	0.1727
Rwork	0.172
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qlh
RMSD bond length	0.017
RMSD bond angle	1.972
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.9.8L)
Phasing software	AMoRE
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	19.820	1.310
High resolution limit [Å]	1.260	2.710	1.260
Rmerge	0.096	0.045	0.635
Rmeas	0.105	0.050	0.691
Rpim	0.042		0.269
Number of reflections	191863	17819	19615
<I/σ(I)>	7.6	28.1	2.1
Completeness [%]	96.6	86.4	99.9
Redundancy	6.24	5.56	6.58
CC(1/2)			0.490

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	8.4	278	10 mg/ml protein dialyzed against 50 mM tris(hydroxymethyl)aminomethane-HCl, 0.25 mM EDTA, with methylpentanediol increasing to 25 %.