3FJ1

Crystal structure of putative phosphosugar isomerase (YP_167080.1) from SILICIBACTER POMEROYI DSS-3 at 1.75 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.94645,0.97967
Spacegroup name	P 21 21 21
Unit cell lengths	52.400, 114.141, 197.279
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.386 - 1.750
R-factor	0.164
Rwork	0.162
R-free	0.19500
Structure solution method	MAD
RMSD bond length	0.014
RMSD bond angle	1.528
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.386	29.390	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.115	0.052	0.596
Rmeas	0.128	0.056	0.707
Total number of observations	506838	9801	19819
Number of reflections	117679
<I/σ(I)>	9.4	25.3	1.7
Completeness [%]	98.1	95.6	83.4
Redundancy	4.3	6.8	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	0.2000M MgCl2, 20.0000% PEG-3350, No Buffer pH 5.8, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K