8GRU

Crystal structure of a constitutively active mutant of the alpha beta heterodimer of human IDH3 in complex with ICT, NAD and Ca

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9786
Spacegroup name	C 2 2 21
Unit cell lengths	134.043, 163.833, 163.129
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.958 - 2.847
R-factor	0.2112
Rwork	0.208
R-free	0.26330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kdf
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.14_3260)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.847	6.140	2.850
Rmerge	0.237	0.092	0.963
Rmeas	0.246	0.096	1.007
Rpim	0.068	0.027	0.293
Number of reflections	42112	4417	4144
<I/σ(I)>	2.7
Completeness [%]	99.9	99.9	99.9
Redundancy	12.8	12.6	11.2
CC(1/2)		0.999	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.2 M sodium malonate (pH 6.0), 20% (w/v) PEG 3350, 40 mM ICT, 40 mM NAD and 5 mM Ca2+