9JHZ

3-Hydroxybutyryl-CoA dehydrogenase mutant(S117A) with acetoacetyl CoA and 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	2022-04-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 32 1 2
Unit cell lengths	90.562, 90.562, 212.496
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.280 - 2.200
R-factor	0.1983
Rwork	0.197
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	10.707
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	4.140	2.240
High resolution limit [Å]	2.200	3.760	2.200
Rmerge	0.193	0.148	0.708
Rmeas	0.202	0.153	0.810
Rpim	0.058	0.039	0.381
Total number of observations	515685
Number of reflections	50628	2559	2432
<I/σ(I)>	4.7
Completeness [%]	99.5	99.9	96.8
Redundancy	10.2	14.1	3.8
CC(1/2)	0.981	0.993	0.025

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	ammonium citrate dibasic, PEG 3350