5I96

Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with AG-221 (Enasidenib) Inhibitor.

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
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97930
Spacegroup name	P 21 21 21
Unit cell lengths	58.368, 120.348, 124.734
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.896 - 1.550
R-factor	0.165
Rwork	0.163
R-free	0.19880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ja8
RMSD bond length	0.007
RMSD bond angle	0.944
Data reduction software	HKL-2000 (1.98.7)
Data scaling software	HKL-2000 (1.98.7)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.400	50.000	1.610
High resolution limit [Å]	1.550	3.340	1.550
Rmerge	0.052	0.024	0.504
Rmeas	0.059	0.027	0.576
Rpim	0.028	0.013	0.274
Total number of observations	543881
Number of reflections	121589
<I/σ(I)>	12.5
Completeness [%]	95.0	98.9	94.1
Redundancy	4.5	4.4	4.3
CC(1/2)		0.999	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.1 M Tris-HCl, pH 8.5, 0.25 M CaCl2, 25% PEG4000