3GR3

Crystal structure of a nitroreductase-like family protein (pnba, bh06130) from bartonella henselae str. houston-1 at 1.45 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	2008-12-07
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91162,0.97978
Spacegroup name	P 21 21 21
Unit cell lengths	47.064, 94.778, 103.945
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.094 - 1.450
R-factor	0.147
Rwork	0.146
R-free	0.17000
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.658
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0053)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.094	28.090	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.091	0.044	0.655
Total number of observations		3406	21706
Number of reflections	82675
<I/σ(I)>	4.669	13.9	1.1
Completeness [%]	99.4	98.6	98.3
Redundancy	3.6	3.2	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277	0.2000M ammonium acetate, 30.1360% polyethylene glycol 4000, 0.1M citric acid pH 5.0, NANODROP', VAPOR DIFFUSION, SITTING DROP, temperature 277K