3M5K

Crystal structure of Putative NADH dehydrogenase/NAD(P)H nitroreductase (BDI_1728) from Parabacteroides distasonis ATCC 8503 at 1.86 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-06
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97946,0.97932
Spacegroup name	P 43 3 2
Unit cell lengths	149.639, 149.639, 149.639
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.347 - 1.860
R-factor	0.161
Rwork	0.160
R-free	0.17800
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.434
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.347	29.347	1.930
High resolution limit [Å]	1.860	4.000	1.860
Rmerge	0.086	0.038	0.821
Number of reflections	48462	9135	9448
<I/σ(I)>	12.7	32.9	2.1
Completeness [%]	99.8	99.4	99.7
Redundancy	10.669

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.47	293	14.0000% polyethylene glycol 1000, 0.3000M sodium chloride, 0.1M Na/K phosphate pH 6.47, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K