8GRD

Crystal structure of a constitutively active mutant of the alpha beta heterodimer of human IDH3 in complex with ADP and Mg

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-05-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9785
Spacegroup name	I 4 2 2
Unit cell lengths	165.897, 165.897, 129.583
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.313 - 2.699
R-factor	0.1965
Rwork	0.194
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kdf
RMSD bond length	0.009
RMSD bond angle	1.041
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.17.1_3660)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.750
High resolution limit [Å]	2.699	7.320	2.700
Rmerge	0.149	0.042	1.086
Rmeas	0.152	0.043	1.107
Rpim	0.029	0.009	0.216
Number of reflections	25101	1372	1230
<I/σ(I)>	3
Completeness [%]	100.0	100	99.9
Redundancy	26.3	23.5	26
CC(1/2)		0.999	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.1	293	0.1 M sodium cacodylate (pH 5.1), 0.1 M calcium acetate, 10% (w/v) PEG 8000, 4 mM ADP, 4 mM CIT and 0.4 mM MgCl2