9W15

3-Hydroxybutyryl-CoA dehydrogenase with NAD and acetoacetyl CoA

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 1 21 1
Unit cell lengths	83.623, 92.142, 132.473
Unit cell angles	90.00, 100.42, 90.00

Refinement procedure

Resolution	48.010 - 3.290
R-factor	0.2557
Rwork	0.253
R-free	0.29400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.534
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.360
High resolution limit [Å]	3.290	8.940	3.290
Rmerge	0.141	0.074	0.395
Rmeas	0.162	0.081	0.502
Rpim	0.077	0.033	0.304
Number of reflections	27041	1517	1125
<I/σ(I)>	4.4
Completeness [%]	90.0	96.9	75.4
Redundancy	3.4	5.5	2
CC(1/2)	0.989	0.993	0.199

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)