6HWT

Crystal structure of p38alpha in complex with a reduced photoswitchable 2-Azothiazol-based Inhibitor (compound 31)

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	2017-09-08
Detector	PSI PILATUS 6M
Wavelength(s)	0.977928
Spacegroup name	P 21 21 21
Unit cell lengths	69.510, 69.810, 74.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.257 - 1.700
R-factor	0.2037
Rwork	0.202
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n63
RMSD bond length	0.005
RMSD bond angle	0.965
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]	49.300	1.800
High resolution limit [Å]	1.700	1.700
Rmerge	0.065	0.803
Rmeas	0.069	0.858
Number of reflections	39982	6261
<I/σ(I)>	17
Completeness [%]	98.5	100
Redundancy	8.4	8.6

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