6N3N

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	2016-03-31
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 61 2 2
Unit cell lengths	82.117, 82.117, 192.551
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 3.010
R-factor	0.2189
Rwork	0.216
R-free	0.27720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.406
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.050
High resolution limit [Å]	3.000	8.130	3.000
Rmerge	0.074	0.044	1.298
Rmeas	0.080	0.048	1.385
Rpim	0.029	0.019	0.476
Number of reflections	8173	478	399
<I/σ(I)>	11.7
Completeness [%]	99.1	94.5	99.8
Redundancy	7.7	6.3	8.2
CC(1/2)		0.998	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM Na Citrate pH 5.6, 10% PEG 5K MME, 0.7 M LiCl, 3% Ethylene Glycol