7RUN

Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrrolo[2,3-d]pyrimidine inhibitor.

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	2014-01-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97648
Spacegroup name	P 63
Unit cell lengths	98.131, 98.131, 145.381
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.070 - 3.510
R-factor	0.2219
Rwork	0.220
R-free	0.24690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vhg
RMSD bond length	0.002
RMSD bond angle	0.649
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.630
High resolution limit [Å]	3.500	3.500
Rmeas	0.166
Rpim	0.051	0.494
Number of reflections	10093	983
<I/σ(I)>	13.1	1.76
Completeness [%]	100.0	100
Redundancy	5.7	5.7
CC(1/2)	0.996	0.576

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	294	1.8M Ammonium sulfate, 0.1M sodium acetate pH 4.6