5EL0

Crystal structure of an Oxidoreductase (short chain dehydrogenase/reductase family) from Brucella ovis in complex with a partially ordered NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-25
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	53.350, 99.930, 100.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.120 - 1.850
R-factor	0.1656
Rwork	0.163
R-free	0.19420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	native structure PDB entry 4X54
RMSD bond length	0.006
RMSD bond angle	0.803
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_2210)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.043	0.019	0.520
Rmeas	0.045	0.020	0.570
Total number of observations	235383
Number of reflections	23244	305	1699
<I/σ(I)>	33.26	103.89	3.15
Completeness [%]	99.6	98.7	99.9
Redundancy	10.1		6.01

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Mycrolytic MCSG1 screen, A10: 28% polypropylene glycol, 200mM CaCl2, 100mM HEPES/NaOH pH 7.5; BrovA.01365.b.B1.PS02128 at 19mg/ml, 3mM NADP; cryo: 15% PEG 400; tray 259821a10; puck hmh25-1