2Q03

Crystal structure of uncharacterized protein (YP_563039.1) from Shewanella denitrificans OS217 at 1.80 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	2007-04-29
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837, 0.97926, 0.97904
Spacegroup name	P 41 21 2
Unit cell lengths	145.830, 145.830, 45.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.161 - 1.800
R-factor	0.168
Rwork	0.167
R-free	0.18300
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.783
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.161	29.160	1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.059	0.041	0.466
Number of reflections	46034	8727	8062
<I/σ(I)>	11.64	23.4	2.53
Completeness [%]	99.8	99.3	99.2
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.61	277	NANODROP, 15.9% Ethanol, 0.2M Magnesium chloride, 0.1M HEPES pH 7.61, VAPOR DIFFUSION, SITTING DROP, temperature 277K