3UNY

Bacillus cereus phosphopentomutase T85E variant soaked with glucose 1,6-bisphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	106.582, 76.791, 182.287
Unit cell angles	90.00, 106.07, 90.00

Refinement procedure

Resolution	20.000 - 1.950
R-factor	0.16849
Rwork	0.167
R-free	0.19919
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.101
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.010
High resolution limit [Å]	1.950	1.950
Number of reflections	206406
Completeness [%]	99.2	95.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	100 mM Bis-Tris, pH 5.5, 50 mM manganese chloride, 17% PEG3350, 75 mM ammonium acetate, soaked with 5 mM glucose 1,6-bisphosphate, VAPOR DIFFUSION, HANGING DROP, temperature 293K