8F7P

BRAF kinase in complex with LXH254 (naporafenib)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	49.647, 101.746, 58.688
Unit cell angles	90.00, 109.67, 90.00

Refinement procedure

Resolution	46.750 - 2.740
R-factor	0.2163
Rwork	0.214
R-free	0.25820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.758
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.20)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	200.000	200.000	2.500
High resolution limit [Å]	2.360	7.030	2.360
Rmerge	0.226	0.071	2.316
Rmeas	0.248	0.078	2.560
Number of reflections	22342	887	3401
<I/σ(I)>	5.48
Completeness [%]	98.5
Redundancy	5.8
CC(1/2)	0.993	0.996	0.380

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.2 M MgCl2, 0.1 M Tris pH 8.5, 25% PEG 3350