3MAS

Crystal structure of heterodimeric R132H mutant of human cytosolic NADP(+)-dependent isocitrate dehydrogenase in complex with NADP and isocitrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 43 21 2
Unit cell lengths	83.136, 83.136, 308.508
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.547 - 3.200
R-factor	0.235
Rwork	0.233
R-free	0.28300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t09
RMSD bond length	0.004
RMSD bond angle	0.756
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.310
High resolution limit [Å]	3.200	6.890	3.200
Rmerge	0.114	0.033	0.596
Number of reflections	18264
<I/σ(I)>	5.9
Completeness [%]	96.8	89.4	99.9
Redundancy	7.1	5	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1M HEPES-Na, 2% PEG 400, 2.0M (NH4)2SO4, pH 7.5, vapor diffusion, hanging drop, temperature 293K