7P3V

B-Raf V600E structure bound to a new inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	52.632, 104.854, 109.557
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.550 - 2.370
R-factor	0.1991
Rwork	0.195
R-free	0.24690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xv2
RMSD bond length	0.009
RMSD bond angle	1.057
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.550	2.460
High resolution limit [Å]	2.370	2.370
Rmerge	0.128
Rmeas	0.139
Rpim	0.054	0.910
Number of reflections	47486	4643
<I/σ(I)>	9.84	0.72
Completeness [%]	99.7	97.9
Redundancy	6.5	5.7
CC(1/2)	0.998	0.370

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	100 mM BisTrisPropane, 20% PEG 3350, and 250 mM Na-formate