1VLJ

Crystal structure of NADH-dependent butanol dehydrogenase A (TM0820) from Thermotoga maritima at 1.78 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2003-09-11
Detector	ADSC
Spacegroup name	P 1 21 1
Unit cell lengths	53.691, 129.699, 55.234
Unit cell angles	90.00, 103.61, 90.00

Refinement procedure

Resolution	49.600 - 1.780
R-factor	0.14475
Rwork	0.142
R-free	0.19265
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	TM0820 has been phased with EPMR program (500 generations default low and high resolution limits) using a model based on the template 1o2d (TM0920)
RMSD bond length	0.017
RMSD bond angle	1.562
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	REFMAC (5.1.9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.840
High resolution limit [Å]	1.780	1.780
Number of reflections	65785
<I/σ(I)>	21.67	1.94
Completeness [%]	94.0	68.72
Redundancy	2.85	1.87

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	5.7	293	0.2M NaCl, 0.2% PEG-1000, 0.1M Na,K-Phosphate pH 5.7 , VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 293K