6N3O

Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 61 2 2
Unit cell lengths	82.899, 82.899, 193.702
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 2.400
R-factor	0.202
Rwork	0.199
R-free	0.25440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.436
Data reduction software	XDS
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.430	48.430	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.099	0.023	3.621
Rmeas	0.102	0.023	3.716
Rpim	0.023	0.006	0.831
Number of reflections	16229	399	1656
<I/σ(I)>	23.1
Completeness [%]	100.0	99.5	100
Redundancy	18.6	13.5	19.6
CC(1/2)	1.000	1.000	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM Na Citrate pH 5.6, 8% PEG 6K, 0.7 M LiCl, 1% Ethylene Glycol