6N3L

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 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97648
Spacegroup name	C 2 2 21
Unit cell lengths	83.886, 122.233, 120.674
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.610
R-factor	0.2261
Rwork	0.223
R-free	0.28970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.609
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	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.117	0.033	0.860
Rmeas	0.133	0.039
Rpim	0.071	0.020	0.556
Total number of observations	132879
Number of reflections	36200	1856	1725
<I/σ(I)>	8
Completeness [%]	99.5	99.1	96.5
Redundancy	3.7	3.8	3.2
CC(1/2)		0.997	0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	100 mM Tris 8.5, 24% PEG3350, 450 mM NaFormate, 1% hexanediol