6VEI

Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17B1
Synchrotron site	SSRF
Beamline	BL17B1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 21 21 2
Unit cell lengths	117.213, 85.099, 96.663
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.510 - 2.100
R-factor	0.1594
Rwork	0.158
R-free	0.19520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3inm
RMSD bond length	0.002
RMSD bond angle	0.467
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	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.101	0.476
Number of reflections	57133	2817
<I/σ(I)>	9.5
Completeness [%]	99.8	100
Redundancy	7.1	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	20% PEG 3350, 8% Tacsimate pH 4.0