6ADI

Crystal Structures of IDH2 R140Q in complex with AG-881

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	2017-11-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97852
Spacegroup name	P 21 21 21
Unit cell lengths	57.781, 118.419, 126.082
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.607 - 1.969
R-factor	0.2069
Rwork	0.206
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i96
RMSD bond length	0.018
RMSD bond angle	1.661
Data reduction software	DENZO
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.000
High resolution limit [Å]	1.950	1.950
Rpim	0.037	0.281
Number of reflections	64048	3936
<I/σ(I)>	22.3
Completeness [%]	96.7
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.2M Sodium chloride, 0.1M BIS-TRIS pH 6.5, 25%(w/v) Polyethylene glycol 3,350