7BE5

Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR276

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97950
Spacegroup name	P 21 21 21
Unit cell lengths	65.662, 72.971, 76.162
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.730 - 1.800
R-factor	0.186827660105
Rwork	0.185
R-free	0.22239
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lar
RMSD bond length	0.007
RMSD bond angle	0.841
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.731	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.062	0.770
Number of reflections	34638	2004
<I/σ(I)>	15	2.2
Completeness [%]	100.0	100
Redundancy	7.3	7.1
CC(1/2)	0.999	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	17.5% MMW PEG smear, 0.1M MES 6.0