3GE6

CRYSTAL STRUCTURE OF A PUTATIVE NITROREDUCTASE IN COMPLEX WITH FMN (EXIG_2970) FROM EXIGUOBACTERIUM SIBIRICUM 255-15 AT 1.85 A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-08
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	53.970, 81.300, 93.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.185 - 1.850
R-factor	0.171
Rwork	0.169
R-free	0.21300
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.439
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]	29.185	29.185	1.920
High resolution limit [Å]	1.850	3.980	1.850
Rmerge	0.097	0.033	0.578
Number of reflections	35856	6734	6970
<I/σ(I)>	6.79	18.1	1.5
Completeness [%]	98.6	98.2	97.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	277	0.2000M NH4H2PO3, 20.0000% PEG-3350, No Buffer pH 4.6, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K