8HS4

Brucella melitensis 7-alpha-Hydroxysteroid Dehydrogenase mutant: 1-53 truncation/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	98.204, 98.204, 93.144
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.850 - 2.000
R-factor	0.1777
Rwork	0.176
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
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]	40.880	2.073
High resolution limit [Å]	2.000	2.000
Rmerge	0.112
Rmeas	0.118
Number of reflections	72757	72757
<I/σ(I)>	15.5
Completeness [%]	99.9
Redundancy	9.9
CC(1/2)	0.996	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	289	0.1M MIB, 10% PEG3350