5T5Q

Crystal structure of Short-chain dehydrogenase/reductase SDR:Glucose/ribitol dehydrogenase from Brucella melitensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-15
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	64.850, 108.150, 65.660
Unit cell angles	90.00, 103.12, 90.00

Refinement procedure

Resolution	50.000 - 1.950
R-factor	0.1759
Rwork	0.174
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p68
RMSD bond length	0.007
RMSD bond angle	0.940
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.058	0.025	0.496
Number of reflections	63730
<I/σ(I)>	19.6	66.76	2.53
Completeness [%]	99.2	98.2	98.7
Redundancy	6.3
CC(1/2)	0.999	0.999	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	Molecular Dimensions Morpheus screen D12: 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD; 20mM of each 1,6-hexanediol, 1-butanol, (RS)-1,2- propanediol, 2-propanol, 1,4-butanediol, 1,3-propanediol; 0.1 M bicine/Trizma base pH 8.5; BrabA.00010.d.A1.PS00356 at 21.7 mg/ml+ 5mM NAD; cryo: direct; tray 272553d12, puck vkb7-2