1HJ6

ISOCITRATE DEHYDROGENASE S113E MUTANT COMPLEXED WITH ISOPROPYLMALATE, NADP+ AND MAGNESIUM (FLASH-COOLED)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	1999-10-15
Detector	ADSC CCD
Spacegroup name	P 43 21 2
Unit cell lengths	102.300, 102.300, 150.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	6.000 - 2.000
R-factor	0.206
Rwork	0.206
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	IDH-ISOPROPYLMALATE COMPLEX STRUCTURE (A. MESECAR D.E. KOSHLAND UNPUBLISHED DATA)
RMSD bond length	0.006
RMSD bond angle	1.200
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	X-PLOR (3.851)
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.200	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.088 *	0.709 *
Total number of observations	265721 *
Number of reflections	56218 *
<I/σ(I)>	9.3	2.5
Completeness [%]	98.8 *	100
Redundancy	4.7	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.4 *	4 *	34-44% (NH4)2SO4, 35MM NA2HPO4, 9 MM CITRIC ACID, 100 MM NACL, 0.2 MM DTT, PH 5.4

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	sodium phosphate	70 (mM)
2	1	drop	citric acid	18 (mM)
3	1	drop		200 (mM)
4	1	drop	dithiothreitol	0.4 (mM)
5	1	reservoir	ammonium sulfate	34-44 (%)
6	1	reservoir	sodium phosphate	35 (mM)
7	1	reservoir	citric acid	9 (mM)
8	1	reservoir		100 (mM)
9	1	reservoir	dithiothreitol	0.2 (mM)