1F8I

CRYSTAL STRUCTURE OF ISOCITRATE LYASE:NITROPROPIONATE:GLYOXYLATE COMPLEX FROM MYCOBACTERIUM TUBERCULOSIS

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]	100
Detector technology	CCD
Collection date	2000-03-03
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	74.291, 129.018, 166.962
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.020 - 2.250
R-factor	0.166
Rwork	0.166
R-free	0.21000
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.050	0.122
Total number of observations	296878 *
Number of reflections	72007
<I/σ(I)>	18.6
Completeness [%]	92.8	79.8
Redundancy	4.12	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8	289	PEG4000, sodium acetate, Tris.HCl, magnesium acetate, glyoxylate, 3-nitropropionate, pH 8.0, Microbatch under Paraffin oil, temperature 289.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	Tris-HCl	0.1 (M)
2	1	reservoir	sodium acetate	0.2 (M)
3	1	reservoir	PEG4000	20-30 (%(w/v))