3HOI

Crystal structure of FMN-dependent nitroreductase BF3017 from Bacteroides fragilis NCTC 9343 (YP_212631.1) from Bacteroides fragilis NCTC 9343 at 1.55 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	2009-03-18
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91162,0.97929,0.97905
Spacegroup name	P 61 2 2
Unit cell lengths	48.873, 48.873, 295.194
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.514 - 1.550
R-factor	0.162
Rwork	0.161
R-free	0.18700
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.705
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]	29.514	29.500	1.610
High resolution limit [Å]	1.550	3.330	1.550
Rmerge	0.080	0.016	0.016
Number of reflections	31895
<I/σ(I)>	15.72	51.5	1.6
Completeness [%]	99.5	99.6	98.6
Redundancy	13.59

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	277	0.2000M Li2SO4, 20.0000% PEG-1000, 0.1M Phosphate Citrate pH 4.2, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K