3SC6

2.65 Angstrom resolution crystal structure of dTDP-4-dehydrorhamnose reductase (rfbD) from Bacillus anthracis str. Ames in complex with NADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-03
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 1 21 1
Unit cell lengths	79.449, 113.337, 144.949
Unit cell angles	90.00, 91.18, 90.00

Refinement procedure

Resolution	29.900 - 2.650
R-factor	0.21747
Rwork	0.215
R-free	0.25785
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vl0
RMSD bond length	0.006
RMSD bond angle	1.359
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.700
High resolution limit [Å]	2.650	2.650
Rmerge	0.102	0.615
Number of reflections	75200
<I/σ(I)>	11.49	2.35
Completeness [%]	100.0	100
Redundancy	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	297	Protein: 7.5 mg/mL in buffer containing 10 mM Tris HCl pH 8.3, 500 mM NaCl, and 5 mM BME, 5 mM MgCl2, 1 mM NADP+, and 10% glycerol.Crystallization conditions: 0.2 M lithium sulfate, 0.1 M Tris pH 8.5, and 25% w/v PEG 5000 MME