6HWU

Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-22
Detector	PSI PILATUS 6M
Wavelength(s)	0.99967
Spacegroup name	P 21 21 21
Unit cell lengths	66.670, 74.690, 77.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.700 - 2.300
R-factor	0.1933
Rwork	0.191
R-free	0.24660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n63
RMSD bond length	0.005
RMSD bond angle	0.879
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.700	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.120	1.050
Rmeas	0.125	1.090
Number of reflections	17697
<I/σ(I)>	15.1	2.3
Completeness [%]	100.0	100
Redundancy	13.1	13.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM MES pH 5.6-6.2, 20-30 % PEG4000, 40mM BOG