3GXH

Crystal structure of Putative phosphatase (DUF442) (YP_001181608.1) from SHEWANELLA PUTREFACIENS CN-32 at 1.40 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	2009-02-18
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	57.303, 57.528, 92.364
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.853 - 1.400
R-factor	0.16
Rwork	0.159
R-free	0.17900
Structure solution method	SAD
RMSD bond length	0.017
RMSD bond angle	1.672
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.5.0053)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.853	48.853	1.450
High resolution limit [Å]	1.400	3.010	1.400
Rmerge	0.063	0.047	0.470
Number of reflections	60504	6443	5659
<I/σ(I)>	12.65	31.3	1.8
Completeness [%]	99.4	99.8	94.7
Redundancy	5.1		2.53

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	2.0000M (NH4)2SO4, 0.1M TRIS pH 8.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K