3G14

Crystal structure of nitroreductase family protein (YP_877874.1) from Clostridium novyi NT at 1.75 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	2008-11-15
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837, 0.97876, 0.97826
Spacegroup name	P 1 21 1
Unit cell lengths	58.350, 44.950, 66.960
Unit cell angles	90.00, 93.72, 90.00

Refinement procedure

Resolution	28.194 - 1.750
R-factor	0.176
Rwork	0.173
R-free	0.21900
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.462
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]	28.194	28.194	1.810
High resolution limit [Å]	1.750	3.760	1.750
Rmerge	0.056	0.026	0.499
Number of reflections	34941	6625	5956
<I/σ(I)>		22.2	1.4
Completeness [%]	97.2	95.4	90.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.29	277	NANODROP, 0.160M Ammonium sulfate, 22.3% PEG 4000, 20.0% Glycerol, 0.1M Sodium acetate pH 4.29, VAPOR DIFFUSION, SITTING DROP, temperature 277K