7BE4

Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR159

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.91840
Spacegroup name	P 21 21 21
Unit cell lengths	66.460, 75.240, 78.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.639 - 2.100
R-factor	0.21718782692
Rwork	0.215
R-free	0.26785
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lar
RMSD bond length	0.008
RMSD bond angle	1.006
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.190	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.062	0.420
Number of reflections	23058	3333
<I/σ(I)>	7.3	2.6
Completeness [%]	98.2	98.8
Redundancy	3.3	3.3
CC(1/2)	0.994	0.747

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	20% MMW PEG smear, 0.1M MES pH 6.5