8VWR

Structure of steroid hydratase from Comamonas testosteroni

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.95372
Spacegroup name	P 32 2 1
Unit cell lengths	95.280, 95.280, 98.590
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.640 - 2.050
R-factor	0.1984
Rwork	0.197
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.547
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.640	2.123
High resolution limit [Å]	2.050	2.050
Rmerge	0.125	3.193
Rmeas	0.128	3.272
Rpim	0.029	0.710
Number of reflections	32918	3235
<I/σ(I)>	13.81	1
Completeness [%]	100.0	99.97
Redundancy	20	21.1
CC(1/2)	0.999	0.492

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277.15	1 mcL of reservoir solution (0.1 M sodium cacodylate, 0.2 M calcium acetate hydrate, 40% PEG 300) combined with 1 mcL 30 mM acetyl-CoA and 1 mcL of 20 mg/ml protein