1CW1

CRYSTAL STRUCTURE OF ISOCITRATE DEHYDROGENASE MUTANT K230M BOUND TO ISOCITRATE AND MN2+

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	5.530 - 2.100
R-factor	0.19
Rwork	0.190
R-free	0.23500 *
RMSD bond length	0.006
RMSD bond angle	23.700 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	X-PLOR
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	5.530	2.220
High resolution limit [Å]	2.100	2.100
Rmerge	0.056
Total number of observations	198526 *
Number of reflections	40295
<I/σ(I)>	8.8
Completeness [%]	91.3	89.5
Redundancy	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	298	AMMONIUM SULFATE, DTT, NAN3, MN-ISOCITRATE, 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)