3OF4

Crystal structure of a FMN/FAD- and NAD(P)H-dependent nitroreductase (nfnB, IL2077) from Idiomarina loihiensis L2TR at 1.90 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-10
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97920,0.97889
Spacegroup name	C 1 2 1
Unit cell lengths	154.702, 74.051, 64.565
Unit cell angles	90.00, 112.49, 90.00

Refinement procedure

Resolution	29.197 - 1.900
R-factor	0.1592
Rwork	0.157
R-free	0.19370
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.525
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.197	29.197	1.970
High resolution limit [Å]	1.900	4.080	1.900
Rmerge	0.040	0.014	0.354
Number of reflections	52053	9995	9387
<I/σ(I)>	11.76	34.8	1.8
Completeness [%]	91.7	94.3	87.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	1.60M ammonium sulfate, 20.00% Glycerol, 0.1M sodium acetate pH 4.6, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K