1CW4

CRYSTAL STRUCTURE OF K230M ISOCITRATE DEHYDROGENASE IN COMPLEX WITH ALPHA-KETOGLUTARATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	110
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 43 21 2
Unit cell lengths	102.800, 102.800, 150.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	5.000 - 2.100
R-factor	0.184
Rwork	0.184
R-free	0.22900 *
RMSD bond length	0.006
RMSD bond angle	23.700 *
Data reduction software	DENZO
Data scaling software	CCP4 ((SCALA))
Phasing software	X-PLOR
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	100.000
High resolution limit [Å]	2.100
Rmerge	0.062
Total number of observations	187148 *
Number of reflections	41038 *
<I/σ(I)>	10.6
Completeness [%]	90.9
Redundancy	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	298	AMMONIUM SULFATE, DTT, NAN3, MN-ALPHA-KETOGLUTARATE, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	38-55 (%sat)
2	1	reservoir	dithiothreitol	1 (mM)
3	1	reservoir		0.02 (%(v/v))
4	1	reservoir	meta-ligand solution	1 (mM)