3GXG

Crystal structure of Putative phosphatase (DUF442) (YP_001181608.1) from SHEWANELLA PUTREFACIENS CN-32 at 1.60 A resolution

Experimental procedure

Experimental method	SAD
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 4
Unit cell lengths	111.223, 111.223, 66.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.640 - 1.600
R-factor	0.153
Rwork	0.152
R-free	0.18000
Structure solution method	SAD
RMSD bond length	0.018
RMSD bond angle	1.474
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]	42.640	42.640	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmeas	0.117	0.028	0.751
Total number of observations	396929
Number of reflections	106820	3487	15547
<I/σ(I)>	13.6	42.6	2.3
Completeness [%]	99.9	99.8	99.9
Redundancy	3.7	3.6	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277	1.26M (NH4)2SO4, 0.20M NaCl, 0.1M Acetate pH 4.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K