3EK3

Crystal structure of Nitroreductase with Bound FMN (YP_211706.1) from Bacteroides fragilis NCTC 9343 at 1.70 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	2008-08-04
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91162,0.97932,0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	40.610, 83.730, 116.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.123 - 1.700
R-factor	0.152
Rwork	0.150
R-free	0.18300
Structure solution method	MAD
RMSD bond length	0.013
RMSD bond angle	1.367
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]	29.123	29.123	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.058	0.021	0.521
Rmeas	0.080	0.029	0.715
Total number of observations	80152
Number of reflections	21975	4123	3959
<I/σ(I)>	10.63	31.5	1.7
Completeness [%]	96.3	97.1	94.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	65.0000% MPD, 0.1M TRIS pH 8.0, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K, VAPOR DIFFUSION, SITTING DROP