3KOQ

Crystal structure of a nitroreductase family protein (cd3355) from clostridium difficile 630 at 1.58 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-19
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	58.369, 87.924, 87.501
Unit cell angles	90.00, 102.33, 90.00

Refinement procedure

Resolution	29.374 - 1.580
R-factor	0.18
Rwork	0.178
R-free	0.21800
Structure solution method	SAD
RMSD bond length	0.017
RMSD bond angle	1.594
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.374	29.370	1.620
High resolution limit [Å]	1.580	7.070	1.580
Rmerge	0.123	0.059	0.750
Total number of observations		4779	32610
Number of reflections	117477
<I/σ(I)>	9.5	29.4	1.6
Completeness [%]	99.6	98.8	98.7
Redundancy	3.8	3.5	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	20.0000% 2-propanol, 20.0000% polyethylene glycol 4000, 0.1M citric acid pH 5.6, 0.001 M NADH (Nicotinamide-adenine dinucleotide, reduced), NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K