8GRB

Crystal structure of a constitutively active mutant of the alpha beta heterodimer of human IDH3

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	2020-06-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	209.150, 170.028, 208.692
Unit cell angles	90.00, 103.11, 90.00

Refinement procedure

Resolution	49.144 - 2.848
R-factor	0.2013
Rwork	0.199
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kdf
RMSD bond length	0.014
RMSD bond angle	1.133
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]	2.848	6.140	2.850
Rmerge	0.150	0.072	0.737
Rmeas	0.163	0.078	0.798
Rpim	0.062	0.030	0.303
Number of reflections	165707	16765	16502
<I/σ(I)>	3.2
Completeness [%]	100.0	99.9	100
Redundancy	6.9	6.7	6.8
CC(1/2)		0.997	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	8% (v/v) Tacsimate (pH 7.0) and 20% (w/v) PEG 3350