6SFK

Crystal structure of p38 alpha in complex with compound 81 (MCP42)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-26
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	65.689, 76.250, 78.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.400 - 1.800
R-factor	0.1825
Rwork	0.181
R-free	0.21840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lar
RMSD bond length	0.013
RMSD bond angle	1.484
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.400	50.390	1.860
High resolution limit [Å]	1.800	6.970	1.800
Rmerge	0.059	0.031	0.748
Rmeas	0.063	0.033	0.889
Rpim	0.026	0.013	0.338
Number of reflections	37064	737	3578
<I/σ(I)>	14.2		2.4
Completeness [%]	99.6	99.4	99.6
Redundancy	6.7	6.8	6.3
CC(1/2)	0.999	0.998	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	17.5% MMW PEG smears, 0.1M MES pH 6.0