9R27

Regorafenib in complex with p38alpha (MAPK14)

This is a non-PDB format compatible entry.

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)	0.977960
Spacegroup name	P 21 21 21
Unit cell lengths	66.810, 74.550, 77.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.750 - 2.600
R-factor	0.2118
Rwork	0.209
R-free	0.25730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.650
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]	49.750	2.700
High resolution limit [Å]	2.600	2.600
Number of reflections	148823	12454
<I/σ(I)>	16.02
Completeness [%]	99.9
Redundancy	11.95
CC(1/2)	0.990	0.672

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM MES pH 5.6-6.3 20-30 % PEG4000 25 mM BOG