3GAF

2.2A Crystal Structure of 7-Alpha-Hydroxysteroid Dehydrogenase from Brucella Melitensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2008-01-01
Detector	SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	75.320, 134.777, 105.269
Unit cell angles	90.00, 109.52, 90.00

Refinement procedure

Resolution	48.510 - 2.200
R-factor	0.19862
Rwork	0.196
R-free	0.24425
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ahi
RMSD bond length	0.012
RMSD bond angle	1.335
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.077	0.033	0.589
Number of reflections	99242
<I/σ(I)>	25.188
Completeness [%]	99.1	99.8	93.4
Redundancy	4.1	4.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4	289	20% PEG 1500, 0.1M MIB buffer/salt, pH 4.0, VAPOR DIFFUSION, temperature 289K