3CVJ

Crystal structure of a putative phosphoheptose isomerase (bh3325) from bacillus halodurans c-125 at 2.00 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	2008-02-03
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97854
Spacegroup name	P 21 21 21
Unit cell lengths	57.490, 83.430, 183.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.566 - 2.000
R-factor	0.176
Rwork	0.174
R-free	0.22100
Structure solution method	SAD
RMSD bond length	0.017
RMSD bond angle	1.530
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.4.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.566	29.566	2.070
High resolution limit [Å]	2.000	4.300	2.000
Rmerge	0.084	0.029	0.888
Number of reflections	60439	11351	11123
<I/σ(I)>	9.96	31.1	1.4
Completeness [%]	99.3	97.5	98.4

Crystallization Conditions

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