6I83

Crystal structure of phosphorylated RET V804M tyrosine kinase domain complexed with PDD00018366

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	C 1 2 1
Unit cell lengths	72.380, 70.040, 78.730
Unit cell angles	90.00, 102.22, 90.00

Refinement procedure

Resolution	45.000 - 1.880
R-factor	0.20832
Rwork	0.207
R-free	0.23835
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ivs
RMSD bond length	0.004
RMSD bond angle	1.271
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.770	1.930
High resolution limit [Å]	1.880	1.880
Rmerge	0.159
Rmeas	0.175
Number of reflections	30797	1646
<I/σ(I)>	4.9	0.7
Completeness [%]	98.8	82.7
Redundancy	5.7	3.6
CC(1/2)	0.994	0.337

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M sodium citrate pH 4.5-5.5, 2.0 M sodium formate drop size 500 nl + 500 nl RET at 3 mg/ml in 20 mM Tris pH 8.0, 100 mM NaCl, 1 mM DTT