1X92

CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA PHOSPHOHEPTOSE ISOMERASE IN COMPLEX WITH REACTION PRODUCT D-GLYCERO-D-MANNOPYRANOSE-7-PHOSPHATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2004-08-06
Detector	ADSC QUANTUM 210
Wavelength(s)	1.07229
Spacegroup name	P 65 2 2
Unit cell lengths	126.338, 126.338, 113.240
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.340 - 2.300
R-factor	0.176
Rwork	0.176
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	STRUCTURE DETERMINED BY MAD PHASING IN SPACEGROUP P21212
RMSD bond length	0.019
RMSD bond angle	1.800
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.125	0.404
Number of reflections	24669
<I/σ(I)>	25.03	6.17
Completeness [%]	99.9	100
Redundancy	12.4	12.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	D-SEDOHEPTULOSE-7-PHOSPHATE, AMMONIUM SULPHATE, K/NA TARTRATE, NA CITRATE, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K