6L59

Crystal structure of the alpha gamma heterodimer of human IDH3 in complex with CIT, Mg and ATP binding at allosteric site and Mg, ATP binding at active site.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	99
Detector technology	PIXEL
Collection date	2019-04-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9999
Spacegroup name	P 31 2 1
Unit cell lengths	111.964, 111.964, 145.578
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.321 - 2.254
R-factor	0.2017
Rwork	0.200
R-free	0.22650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5grh
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.300
High resolution limit [Å]	2.254	6.130	2.260
Rmerge	0.115	0.046	1.080
Rmeas	0.118	0.047	1.107
Rpim	0.026	0.011	0.242
Number of reflections	50248	2700	2502
<I/σ(I)>	4
Completeness [%]	99.9	99.8	99.9
Redundancy	19.9	17.1	20.7
CC(1/2)		1.000	0.969

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		299	0.2 M sodium citrate, pH 5.5, and 24% (v/v) PEG400