8HS5

Brucella melitensis 7-alpha-Hydroxysteroid Dehydrogenase mutant: 1-53 truncation-I258M/K262T-NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9875
Spacegroup name	P 31 2 1
Unit cell lengths	97.408, 97.408, 92.644
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.040 - 2.300
R-factor	0.1835
Rwork	0.181
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.952
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.060	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.105
Rmeas	0.114
Number of reflections	22979	22979
<I/σ(I)>	13.1
Completeness [%]	99.7
Redundancy	6.1
CC(1/2)	0.995	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1M MIB, 10% PEG3350