8HDN

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

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	2021-07-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 31
Unit cell lengths	100.402, 100.402, 92.221
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.960 - 1.700
R-factor	0.178
Rwork	0.178
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gaf 1fmc
RMSD bond length	0.006
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.130	1.763
High resolution limit [Å]	1.700	1.700
Rmerge	0.132	0.743
Rmeas	0.139
Rpim	0.044	0.334
Number of reflections	113642	11259
<I/σ(I)>	10.9	10.9
Completeness [%]	99.9	100
Redundancy	9.9
CC(1/2)	0.996	0.865

Crystallization Conditions

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