2GPJ

CRYSTAL STRUCTURE OF A SIDEROPHORE-INTERACTING PROTEIN (SPUTCN32_0076) FROM SHEWANELLA PUTREFACIENS CN-32 AT 2.20 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	2006-03-03
Detector	ADSC QUANTUM 315
Spacegroup name	P 41 21 2
Unit cell lengths	100.540, 100.540, 67.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.760 - 2.200
R-factor	0.179
Rwork	0.176
R-free	0.23200
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.233
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	autoSHARP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.760		2.280
High resolution limit [Å]	2.200	3.760	2.200
Rmerge	0.121	0.066	0.763
Number of reflections	18135	3325	3065
<I/σ(I)>	8.13	17.4	2
Completeness [%]	96.8	99.8	89.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP	4.6	277	0.02M CaCl2, 30.0% MPD, 0.1M Acetate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K