3GAG

Crystal structure of a nitroreductase-like protein (smu.346) from streptococcus mutans at 1.70 A resolution

Experimental procedure

Experimental method	SAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97953
Spacegroup name	P 1
Unit cell lengths	49.112, 52.478, 93.105
Unit cell angles	88.13, 80.35, 62.14

Refinement procedure

Resolution	29.591 - 1.700
R-factor	0.154
Rwork	0.152
R-free	0.18800
Structure solution method	SAD
RMSD bond length	0.018
RMSD bond angle	1.561
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]	29.591	29.591	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.108	0.083	0.471
Total number of observations		3631	13300
Number of reflections	81270
<I/σ(I)>	4.449	6.2	1.6
Completeness [%]	91.3	97.8	53.4
Redundancy	3.9	3.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	277	NANODROP, 0.160M (NH4)2SO4, 20.0% Glycerol, 20.0% PEG 4000, 0.1M Acetate pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K