1N8K

Horse Liver Alcohol Dehydrogenase Val292Thr Mutant Complexed to NAD+ and Pyrazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2001-12-09
Detector	MARRESEARCH
Spacegroup name	P 1
Unit cell lengths	44.310, 51.380, 92.670
Unit cell angles	91.94, 102.97, 109.93

Refinement procedure

Resolution	20.000 - 1.130
R-factor	0.14456
Rwork	0.144
R-free	0.16700 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hld
RMSD bond length	0.015
RMSD bond angle	1.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.27)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.160
High resolution limit [Å]	1.130	1.130
Rmerge	0.058 *	0.167 *
Total number of observations	6143593 *
Number of reflections	218390
<I/σ(I)>	32	6.4
Completeness [%]	81.6 *	46.2
Redundancy	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microdialysis *	7	25 *	MPD, pH 7.0, dialysis, temperature 277K, pH 7.00

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	enzyme	15 (mg/ml)
2	1	2	MPD	17 (%)
3	1	2	ammmonium TES	50 (mM)
4	1	2	EDTA	0.25 (mM)	pH6.7
5	1	2	NAD+	10.6 (mM)
6	1	2	pyrazole	5.5 (mM)