8STG

Discovery and clinical validation of RLY-4008, the first highly selective FGFR2 inhibitor with activity across FGFR2 alterations and resistance mutations

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000032
Spacegroup name	P 21 21 21
Unit cell lengths	62.510, 91.340, 129.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.300 - 3.790
R-factor	0.3073
Rwork	0.307
R-free	0.31060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ri1
RMSD bond length	0.006
RMSD bond angle	0.733
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.305	3.852
High resolution limit [Å]	3.787	3.787
Rmerge	0.123	1.742
Number of reflections	7810	383
<I/σ(I)>	4.3
Completeness [%]	99.8	99.7
Redundancy	9.56
CC(1/2)	0.982	0.615

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291.15	0.1 M Tris, pH 8, 18-20% w/v PEG8000