7JU6

Structure of RET protein tyrosine kinase in complex with selpercatinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	50.621, 79.975, 79.839
Unit cell angles	90.00, 100.09, 90.00

Refinement procedure

Resolution	78.610 - 2.060
R-factor	0.199
Rwork	0.196
R-free	0.24900
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6nec
RMSD bond length	0.008
RMSD bond angle	1.285
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.8.0073)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.120	0.844
Rmeas	0.143	1.028
Rpim	0.077	0.578
Number of reflections	37447	3710
<I/σ(I)>	9.7	1.5
Completeness [%]	97.8	97
Redundancy	3.3	3
CC(1/2)		0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	21-30% PEG3350 0.1M Na Citrate pH5.5