4PZD

Crystal structure of (S)-3-hydroxybutyryl-CoA dehydrogenase PaaH1 in complex with NAD+

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	2013-09-16
Detector	ADSC QUANTUM 270
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	235.076, 135.586, 97.445
Unit cell angles	90.00, 90.09, 90.00

Refinement procedure

Resolution	50.000 - 2.610
R-factor	0.20246
Rwork	0.199
R-free	0.26861
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.686
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MLPHARE
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.690
High resolution limit [Å]	2.600	2.600
Number of reflections	91442
Completeness [%]		99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	2M (NH4)2SO4, 0.1M Cacodylate pH 6.5, 0.2M Sodium Chloride, VAPOR DIFFUSION, HANGING DROP, temperature 295K