3IFS

2.0 Angstrom Resolution Crystal Structure of Glucose-6-phosphate Isomerase (pgi) from Bacillus anthracis.

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	2009-07-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 2
Unit cell lengths	111.802, 303.640, 72.087
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.870 - 2.004
R-factor	0.14251
Rwork	0.140
R-free	0.19022
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.406
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CRANK
Refinement software	REFMAC (5.5.0051)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.030
High resolution limit [Å]	2.004	2.004
Rmerge	0.101	0.411
Number of reflections	163392
<I/σ(I)>	13.9	3.7
Completeness [%]	99.2	100
Redundancy	5.1	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	Protein solution: 0.3M NaCl, 10mM HEPES (pH 7.5); Screen solution: 20% PEG 3350,0.1M Na Formate, 0.1M Li Sulfate, 0.1M Bis-Tris (pH 6.5)., VAPOR DIFFUSION, HANGING DROP, temperature 295K