2P2S

Crystal structure of putative oxidoreductase (YP_050235.1) from Erwinia carotovora atroseptica SCRI1043 at 1.25 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-02-24
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	188.050, 45.830, 87.970
Unit cell angles	90.00, 116.40, 90.00

Refinement procedure

Resolution	47.891 - 1.250
R-factor	0.157
Rwork	0.156
R-free	0.17900
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	1.617
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.891		1.300
High resolution limit [Å]	1.250	2.070	1.250
Rmerge	0.079	0.108	0.503
Number of reflections	184625
<I/σ(I)>	12.56	26.1	2.4
Completeness [%]	95.4	98.8	89.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.33	293	NANODROP, 20.0% PEG 8000, 0.2M Magnesium acetate, 0.1M Sodium cacodylate pH 6.33, VAPOR DIFFUSION, SITTING DROP, temperature 293K
2	VAPOR DIFFUSION, SITTING DROP	7	293	NANODROP, 22.0% PEG 8000, 0.15M Magnesium acetate, 0.1M Sodium cacodylate pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K