6P3D

The co-crystal structure of BRAF(V600E) with ponatinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03324
Spacegroup name	P 43 2 2
Unit cell lengths	118.839, 118.839, 51.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	84.030 - 2.110
R-factor	0.188
Rwork	0.185
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.963
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	118.839	2.220
High resolution limit [Å]	2.105	2.110
Rmerge		0.403
Number of reflections	21866	3097
<I/σ(I)>	13.6	1.9
Completeness [%]	99.5	98.4
Redundancy	8.1	8.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	2 M AMMONIUM SULFATE, 5% (V/V) 2 -PROPANOL, PH 7.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 291K