3KWK

Crystal structure of Putative NADH dehydrogenase/NAD(P)H nitroreductase (NP_809094.1) from BACTEROIDES THETAIOTAOMICRON VPI-5482 at 1.54 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-08
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 43 21 2
Unit cell lengths	42.215, 42.215, 186.713
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.854 - 1.540
R-factor	0.147
Rwork	0.146
R-free	0.17600
Structure solution method	SAD
RMSD bond length	0.018
RMSD bond angle	1.564
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.854	29.850	1.580
High resolution limit [Å]	1.540	6.890	1.540
Rmerge	0.110	0.058	0.550
Total number of observations		2043	5013
Number of reflections	25905
<I/σ(I)>	11	10.1	1.4
Completeness [%]	98.6	98.8	87.5
Redundancy	6.2	5.3	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2000M NaOAc, 30.0000% PEG-4000, 0.1M TRIS pH 8.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K