9B2F

Crystal structure of short chain dehydrogenase reductase 9 (short chain dehydrogenase reductase 9C4) in complex with NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9791
Spacegroup name	I 2 2 2
Unit cell lengths	74.384, 103.045, 103.082
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.005 - 1.662
Rwork	0.166
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	1.825
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.880	1.750
High resolution limit [Å]	1.660	1.660
Rpim	0.024	0.482
Number of reflections	46581	6403
<I/σ(I)>	13.5	1.7
Completeness [%]	99.2
Redundancy	13
CC(1/2)	0.999	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	295	15% Jeffamine SD-2001, 0.1 M Na citrate pH 5.0, 0.1 M Na malonate