8HAX

Brucella melitensis 7alpha-Hydroxysteroid Dehydrogenase mutant-I258M/K262T

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-03
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.9875
Spacegroup name	P 1
Unit cell lengths	54.768, 54.813, 76.505
Unit cell angles	82.94, 70.65, 81.29

Refinement procedure

Resolution	23.342 - 3.250
R-factor	0.2429
Rwork	0.239
R-free	0.28530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fmc 3gaf
Data reduction software	HKL-3000 (7.21)
Data scaling software	HKL-3000 (7.21)
Phasing software	PHENIX (1.18.2-3874)
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.342	3.360
High resolution limit [Å]	3.250	3.250
Rmerge	0.068
Rmeas	0.202
Rpim	0.087
Number of reflections	12915	12888
<I/σ(I)>	6.2
Completeness [%]	99.9
Redundancy	5.4
CC(1/2)	0.989	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	289.15	0.1M MIB, 10% PEG3350