1G98

CRYSTAL STRUCTURE ANALYSIS OF RABBIT PHOSPHOGLUCOSE ISOMERASE COMPLEXED WITH 5-PHOSPHOARABINONATE, A TRANSITION STATE ANALOGUE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	93
Detector technology	CCD
Collection date	1999-11-22
Detector	ADSC QUANTUM 4
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	82.829, 116.554, 271.824
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.900
R-factor	0.211 *
Rwork	0.211
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dqr
RMSD bond length	0.009
RMSD bond angle	22.760 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	8.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.035	0.082
Total number of observations	486988 *
Number of reflections	95997
<I/σ(I)>	26.86	15.45
Completeness [%]	94.3	99.8
Redundancy	5.1	4.88

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	298	protein solution: 15-20mg/ml PGI, 10mM imidazole (pH 7.5), 50mM KCl, 3mMNaN3, 5mM 5PAH reservoir solution: 10-15% PEG 8000, 250mM magnesium acetate, 100mM sodium cacodylate (pH6.5). VAPOR DIFFUSION, HANGING DROP at 298K, pH 7.0, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15-20 (mg/ml)
2	1	drop	imidazole	10 (mM)
3	1	drop		50 (mM)
4	1	drop		3 (mM)
5	1	drop	5PAH	5 (mM)
6	1	reservoir	PEG8000	10-15 (%)
7	1	reservoir	magnesium acetate	250 (mM)
8	1	reservoir	sodium cacodylate	100 (mM)