3H4O

Crystal structure of a nitroreductase family protein (cd3355) from clostridium difficile 630 at 1.50 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	2009-02-22
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97840,0.97883
Spacegroup name	C 1 2 1
Unit cell lengths	77.897, 63.487, 55.465
Unit cell angles	90.00, 131.11, 90.00

Refinement procedure

Resolution	29.348 - 1.500
R-factor	0.141
Rwork	0.139
R-free	0.16700
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.540
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.348	29.348	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.052	0.019	0.388
Number of reflections	32401	6241	5479
<I/σ(I)>	9.97	30.6	1.8
Completeness [%]	96.6	95.4	90.9
Redundancy	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	35.0000% Dioxane, 0.001 M flavin mononucleotide (FMN), NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K