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2.4 A RESOLUTION CRYSTAL STRUCTURE OF BORRELIA BURGDORFERI INOSINE 5'-MONPHOSPHATE DEHYDROGENASE IN COMPLEX WITH A SULFATE ION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	1997-05-11
Detector	MARRESEARCH
Spacegroup name	I 4
Unit cell lengths	123.280, 123.280, 130.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.400
R-factor	0.214
Rwork	0.214
R-free	0.26200
RMSD bond length	0.007
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.500
High resolution limit [Å]	2.200	2.400
Rmerge	0.131	0.343
Total number of observations	255126 *
Number of reflections	36820
<I/σ(I)>	14
Completeness [%]	99.6	98.6 *
Redundancy	6.8	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	Protein Solution: 0.16 mM protein, 0.5 M KCl, 50 mM Tris Cl (pH 7.5), 1 mM DTT, 10% glycerol, 1 mM IMP Well Solution: 2.2 M ammonium sulfate, PEG 550 MME, 0.1 M Tris Cl (pH 7.5), 10% glycerol, 0.01 mM beta-mercaptoethanol IMP does not bind in crystal due to excess ammonium sulfate. Crystallization is reproducible in the absence of IMP. , VAPOR DIFFUSION, HANGING DROP, temperature 25K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	0.16 (mM)
10	1	reservoir	glycerol	10 (%)
11	1	reservoir	beta-mercaptoethanol	0.01 (mM)
2	1	drop		0.5 (M)
3	1	drop	Tris-HCl	50 (mM)
4	1	drop	dithiothreitol	1 (mM)
5	1	drop	glycerol	10 (%)
6	1	drop	IMP	1 (mM)
7	1	reservoir	ammonium sulfate	2.2 (M)
8	1	reservoir	PEG550 MME
9	1	reservoir	Tris-HCl	0.1 (M)