9NXL

Crystal structure of steroid aldehyde dehydrogenase (Sad) from Caldimonas tepidiphilia

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.95372
Spacegroup name	P 21 21 21
Unit cell lengths	82.930, 89.450, 153.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.700 - 1.800
R-factor	0.1596
Rwork	0.159
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.096
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.700	1.850
High resolution limit [Å]	1.800	1.800
Number of reflections	1431732	111613
<I/σ(I)>	11.68	1.01
Completeness [%]	100.0
Redundancy	13.5
CC(1/2)	0.998	0.406

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277.15	40% (v/v) 2-methyl-2,4-pentanediol (MPD), 3% (w/v) PEG 8000, 0.1 M sodium cacodylate (pH 6.5), and 10% (v/v) glycerol