8F7O

BRAF kinase in complex with TAK580 (tovorafenib)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 2
Unit cell lengths	86.918, 121.998, 57.797
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.790 - 3.540
R-factor	0.2207
Rwork	0.215
R-free	0.26930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.496
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	200.000	200.000	3.640
High resolution limit [Å]	3.430	10.270	3.430
Rmerge	0.468	0.232	2.191
Rmeas	0.489	0.243	2.283
Number of reflections	8092	374	1080
<I/σ(I)>	3.79
Completeness [%]	95.9
Redundancy	12.5
CC(1/2)	0.968	0.966	0.470

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	8% tacimate pH 8.0, 20% PEG 3350