6VFZ

Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	59.068, 119.797, 130.973
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.060 - 1.990
R-factor	0.179
Rwork	0.177
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i96
RMSD bond length	0.004
RMSD bond angle	0.680
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	1.990	1.990
Rmerge	0.095	0.905
Number of reflections	63731	3146
<I/σ(I)>	8.1
Completeness [%]	100.0	100
Redundancy	12.7	9.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	200 mM CaCl2, 0.1M Tris-HCL pH8.5, 20% (w/v) PEG 4000