9R25

Sorafenib in complex with p38alpha (MAPK14)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.977956
Spacegroup name	P 21 21 21
Unit cell lengths	66.430, 75.080, 78.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.000 - 1.800
R-factor	0.1827
Rwork	0.181
R-free	0.20990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.140
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.000	1.900
High resolution limit [Å]	1.800	1.800
Number of reflections	476611	37001
<I/σ(I)>	23.38
Completeness [%]	100.0
Redundancy	12.88
CC(1/2)	0.990	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM MES, 21-29 % PEG4000, 25 mM BOG