4KUG

Crystal structure of 3-hydroxybutylryl-CoA dehydrogenase with NAD from Clostridium butyricum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-03
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97985
Spacegroup name	H 3
Unit cell lengths	148.450, 148.450, 201.630
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.810 - 2.300
R-factor	0.2214
Rwork	0.218
R-free	0.28150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f0y
RMSD bond length	0.015
RMSD bond angle	1.830
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.066	0.040	0.296
Number of reflections	65804
<I/σ(I)>	17.4
Completeness [%]	89.5	95.8	89.6
Redundancy	3.7	4.9	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	10.5	295	(NH4)2SO4, CAPs, Li2SO4, pH 10.5, vapor diffusion, hanging drop, temperature 295K