9W16

3-hydroxybutyryl-CoA dehydrogenase with NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	82.963, 147.782, 167.444
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.260 - 2.710
R-factor	0.2229
Rwork	0.221
R-free	0.26320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.569
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.750
High resolution limit [Å]	2.700	2.700
Rmerge	0.120	0.410
Number of reflections	53038	2076
<I/σ(I)>	11.6
Completeness [%]	94.6
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	30% (v/v) PEG 550 MME, 0.05 M magnesium chloride, and 0.1 M HEPES-NaOH (pH 7.5)