6SFJ

Crystal structure of p38 alpha in complex with compound 77 (MCP41)

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	66.339, 76.109, 78.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.800 - 1.950
R-factor	0.1868
Rwork	0.185
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lar
RMSD bond length	0.012
RMSD bond angle	1.364
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]	50.800	50.790	2.020
High resolution limit [Å]	1.950	7.550	1.950
Rmerge	0.068	0.024	0.924
Rmeas	0.080	0.026	1.086
Rpim	0.030	0.010	0.405
Number of reflections	29720	588	2874
<I/σ(I)>	16.4		2.2
Completeness [%]	99.7	98.3	99.8
Redundancy	6.8	6.3	6.8
CC(1/2)	0.999	0.999	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	277.15	17.5% MMW PEG smears, 0.1M MES pH 6.2