6ACQ

Crystal structure of (S)-3-hydroxybutyryl-CoA dehydrogenase from Clostridium acetobutylicum, apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-12
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	133.434, 134.479, 153.804
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.900 - 2.500
R-factor	0.19979
Rwork	0.199
R-free	0.22182
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6aa8
RMSD bond length	0.010
RMSD bond angle	1.326
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.094	0.685
Number of reflections	95544	4717
<I/σ(I)>	19.9	1.9
Completeness [%]	100.0	100
Redundancy	6.7
CC(1/2)	0.995	0.855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.25% PEG 400, 2.2 M ammonium sulfate, 0.1 M HEPES-NaOH, pH 7.5