3FA5

CRYSTAL STRUCTURE OF a DUF849 family protein (PDEN_3495) FROM PARACOCCUS DENITRIFICANS PD1222 AT 1.90 A RESOLUTION

Experimental procedure

Experimental method	MAD
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	2008-10-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.94645,0.97967
Spacegroup name	P 21 21 2
Unit cell lengths	92.579, 139.567, 45.765
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.501 - 1.900
R-factor	0.207
Rwork	0.205
R-free	0.24800
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.538
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]	29.501	29.501	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.136	0.051	0.521
Total number of observations		5594	8336
Number of reflections	43418
<I/σ(I)>	4.467	11.1	1.5
Completeness [%]	90.8	97.4	82.2
Redundancy	5.2	9	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.314M magnesium chloride, 20.4% polyethylene glycol 3350, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K