7WBC

Hydroxysteroid dehydrogenase wild-type complexed with NAD+ and (4S)-2-2-methyl-2,4-pentanediol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9789
Spacegroup name	C 2 2 21
Unit cell lengths	66.989, 110.270, 125.372
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.300 - 2.000
R-factor	0.1788
Rwork	0.176
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jy1
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.300	2.030
High resolution limit [Å]	2.000	2.000
Number of reflections	30411	1560
<I/σ(I)>	14.3
Completeness [%]	95.8
Redundancy	11.2
CC(1/2)	0.979	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	2-(N-Morpholino) ethane sulfonic acid, MgCl2, CaCl2, MPD, P3350, 2-(N-morpholino) ethane sulfonic acid, imidazole