6CY3

Horse liver E267N alcohol dehydrogenase complex with 3'-dephosphocoenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-05-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	55.510, 74.010, 182.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.300
R-factor	0.2308
Rwork	0.222
R-free	0.31010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qlh
RMSD bond length	0.011
RMSD bond angle	1.586
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.9.8L)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	19.960	2.380
High resolution limit [Å]	2.300	4.930	2.300
Rmerge	0.083	0.039	0.253
Rmeas	0.091	0.044	0.276
Rpim	0.042		0.119
Number of reflections	14923	1399	1568
<I/σ(I)>	12.4	35.8	4.6
Completeness [%]	87.1	76.4	93.9
Redundancy	4.97	4.07	5.5
CC(1/2)			0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	8.4	278	10 mtg/ml enzyme dialyzed against 50 mM tris(hydroxymethyl)aminomethane-HCl, 0.25 mM EDTA, containing 2-methy-2,4-pentanediol increasing to 25 %.